1-[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 557367
• Molecular Formular: C24H24N4O
• Molecular Mass: 384.47356
• Monoisotopic Mass: 384.19501141
• SMILES: c12C(N(C(=O)CCn3nccc3)CCc1c1c([nH]2)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1C)[nH]c1c2cccc1)CCn1cccn1
• InChI: InChI=1S/C24H24N4O/c1-17-7-2-3-8-18(17)24-23-20(19-9-4-5-10-21(19)26-23)11-16-28(24)22(29)12-15-27-14-6-13-25-27/h2-10,13-14,24,26H,11-12,15-16H2,1H3
• InChIKey: XEEZCNHJPWXXRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[1-(2-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(pyrazol-1-yl)propan-1-one
• Synonyms: 1-(2-methylphenyl)-2-[3-(1H-pyrazol-1-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180091
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8371627
• LogD (pH = 7.4): 3.837296
• Log P: 3.8372977
• Molar Refractivity: 125.5712 cm^3
• Polarizability: 44.84963 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.42
• LOG S: -6.02
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4