1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 679902
• Molecular Formular: C18H19ClN4O
• Molecular Mass: 342.82266
• Monoisotopic Mass: 342.12473893
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)C(=O)CCc1cn(nc1)C
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C18H19ClN4O/c1-22-10-12(9-20-22)2-5-18(24)23-7-6-17-15(11-23)14-8-13(19)3-4-16(14)21-17/h3-4,8-10,21H,2,5-7,11H2,1H3
• InChIKey: JGQSVSZHNFEOGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• Synonyms: 8-chloro-2-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.399395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.282197
• LogD (pH = 7.4): 2.282299
• Log P: 2.2823002
• Molar Refractivity: 106.287 cm^3
• Polarizability: 37.07665 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.5
• LOG S: -3.83
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3