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4-(5-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)quinoline
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ChemBase ID:
340520
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Molecular Formular:
C22H22N6
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Molecular Mass:
370.45028
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Monoisotopic Mass:
370.19059473
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SMILES and InChIs
SMILES:
c12C(N(Cc3cn(nc3)CC=C)CCc1[nH]cn2)c1c2c(ncc1)cccc2
Canonical SMILES:
C=CCn1ncc(c1)CN1CCc2c(C1c1ccnc3c1cccc3)nc[nH]2
InChI:
InChI=1S/C22H22N6/c1-2-10-28-14-16(12-26-28)13-27-11-8-20-21(25-15-24-20)22(27)18-7-9-23-19-6-4-3-5-17(18)19/h2-7,9,12,14-15,22H,1,8,10-11,13H2,(H,24,25)
InChIKey:
INFSVDXWACSFTJ-UHFFFAOYSA-N
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Cite this record
CBID:340520 http://www.chembase.cn/molecule-340520.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(5-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)quinoline
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IUPAC Traditional name
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4-(5-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)quinoline
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Synonyms
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4-{5-[(1-allyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}quinoline
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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12.938673
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.6573731
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LogD (pH = 7.4)
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2.5284638
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Log P
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2.5864997
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Molar Refractivity
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121.2887 cm3
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Polarizability
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43.14882 Å3
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Polar Surface Area
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62.63 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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1.08
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LOG S
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-2.82
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Polar Surface Area
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62.63 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent