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2-(4-methoxyphenyl)-7-methyl-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}quinoline
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ChemBase ID:
450216
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Molecular Formular:
C24H24N4O
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Molecular Mass:
384.47356
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Monoisotopic Mass:
384.19501141
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SMILES and InChIs
SMILES:
n1c(c(cc2c1cc(cc2)C)CN1Cc2c(n[nH]c2)CC1)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)c1nc2cc(C)ccc2cc1CN1CCc2c(C1)c[nH]n2
InChI:
InChI=1S/C24H24N4O/c1-16-3-4-18-12-19(14-28-10-9-22-20(15-28)13-25-27-22)24(26-23(18)11-16)17-5-7-21(29-2)8-6-17/h3-8,11-13H,9-10,14-15H2,1-2H3,(H,25,27)
InChIKey:
DQBMXJBBDQTQDO-UHFFFAOYSA-N
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Cite this record
CBID:450216 http://www.chembase.cn/molecule-450216.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(4-methoxyphenyl)-7-methyl-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}quinoline
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IUPAC Traditional name
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2-(4-methoxyphenyl)-7-methyl-3-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}quinoline
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Synonyms
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2-(4-methoxyphenyl)-7-methyl-3-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)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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14.784007
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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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2.5428176
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LogD (pH = 7.4)
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4.1913743
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Log P
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4.559492
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Molar Refractivity
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115.8224 cm3
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Polarizability
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46.760303 Å3
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Polar Surface Area
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54.04 Å2
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Rotatable Bonds
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4
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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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3.55
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LOG S
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-4.03
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Polar Surface Area
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54.04 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent