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

• ChemBase编号: 493379
• 分子式: C22H19F3N4
• 平均质量: 396.4082696
• 单一同位素质量: 396.15618129
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)Cc1n[nH]cc1
• Canonical SMILES: FC(c1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1n[nH]cc1)(F)F
• InChI: InChI=1S/C22H19F3N4/c23-22(24,25)15-5-3-4-14(12-15)21-20-18(17-6-1-2-7-19(17)27-20)9-11-29(21)13-16-8-10-26-28-16/h1-8,10,12,21,27H,9,11,13H2,(H,26,28)
• InChIKey: KRWNMLFCNTXSED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-pyrazole
• IUPAC传统名: 3-({1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-pyrazole
• 别名: 2-(1H-pyrazol-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.18701
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.7176538
• LogD (pH = 7.4): 4.7451496
• Log P: 4.745512
• 摩尔折射率: 106.9086 cm^3
• 极化性: 40.50661 Å^3

Provided by Chembridge

• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 2
• Log P: 4.56
• LOG S: -5.49