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1-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
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ChemBase ID:
420058
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Molecular Formular:
C19H24N6O
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Molecular Mass:
352.43346
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Monoisotopic Mass:
352.20115942
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SMILES and InChIs
SMILES:
c12c(c3c([nH]1)cccc3)CCN(C2CC(C)C)C(=O)CCn1nnnc1
Canonical SMILES:
CC(CC1N(CCc2c1[nH]c1c2cccc1)C(=O)CCn1cnnn1)C
InChI:
InChI=1S/C19H24N6O/c1-13(2)11-17-19-15(14-5-3-4-6-16(14)21-19)7-10-25(17)18(26)8-9-24-12-20-22-23-24/h3-6,12-13,17,21H,7-11H2,1-2H3
InChIKey:
SSPVYJWOBDEZND-UHFFFAOYSA-N
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Cite this record
CBID:420058 http://www.chembase.cn/molecule-420058.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
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IUPAC Traditional name
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1-[1-(2-methylpropyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
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Synonyms
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1-isobutyl-2-[3-(1H-tetrazol-1-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline
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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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15.290765
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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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2.161927
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LogD (pH = 7.4)
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2.1619272
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Log P
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2.1619272
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Molar Refractivity
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112.9128 cm3
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Polarizability
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39.07584 Å3
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Polar Surface Area
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79.7 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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5
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H Donor
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1
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Log P
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2.87
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LOG S
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-4.18
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Polar Surface Area
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79.7 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