4-{1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-pyrazole

• ChemBase编号: 683896
• 分子式: C22H17F3N4O
• 平均质量: 410.3917896
• 单一同位素质量: 410.13544584
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)C(=O)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1)c1c[nH]nc1
• InChI: InChI=1S/C22H17F3N4O/c23-22(24,25)15-5-3-4-13(10-15)20-19-17(16-6-1-2-7-18(16)28-19)8-9-29(20)21(30)14-11-26-27-12-14/h1-7,10-12,20,28H,8-9H2,(H,26,27)
• InChIKey: DVTRTGKKOCXVIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 4.0206013
• LogD (pH = 7.4): 4.019409
• Log P: 4.0206356
• 摩尔折射率: 107.7599 cm^3
• 极化性: 40.11212 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.945373
• 质子受体: 2
• 质子供体: 2

Provided by Chembridge

• Log P: 4.25
• LOG S: -6.83
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 2