3-{[1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrazole

• ChemBase ID: 695860
• Molecular Formular: C21H19ClN4
• Molecular Mass: 362.85536
• Monoisotopic Mass: 362.12982431
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(Cl)cccc1)Cc1n[nH]cc1
• Canonical SMILES: Clc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1n[nH]cc1
• InChI: InChI=1S/C21H19ClN4/c22-18-7-3-1-6-17(18)21-20-16(15-5-2-4-8-19(15)24-20)10-12-26(21)13-14-9-11-23-25-14/h1-9,11,21,24H,10,12-13H2,(H,23,25)
• InChIKey: QOJWWBMQSSAMHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrazole
• IUPAC Traditional name: 3-{[1-(2-chlorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrazole
• Synonyms: 1-(2-chlorophenyl)-2-(1H-pyrazol-3-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.187
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.423875
• LogD (pH = 7.4): 4.4710717
• Log P: 4.4717083
• Molar Refractivity: 105.7397 cm^3
• Polarizability: 41.496296 Å^3
• Polar Surface Area: 47.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.39
• LOG S: -4.56
• Polar Surface Area: 47.71 Å^2
• Rotatable Bonds: 3