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

• ChemBase编号: 382217
• 分子式: C24H18F3N3O
• 平均质量: 421.4144296
• 单一同位素质量: 421.14019687
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)C(=O)c1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1)c1cccnc1
• InChI: InChI=1S/C24H18F3N3O/c25-24(26,27)17-7-3-5-15(13-17)22-21-19(18-8-1-2-9-20(18)29-21)10-12-30(22)23(31)16-6-4-11-28-14-16/h1-9,11,13-14,22,29H,10,12H2
• InChIKey: ASEDWMKNXJGSIG-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]indole-2-carbonyl}pyridine
• IUPAC传统名: 3-{1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyridine
• 别名: 2-(3-pyridinylcarbonyl)-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180035
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.493907
• LogD (pH = 7.4): 4.4987173
• Log P: 4.4987793
• 摩尔折射率: 111.9156 cm^3
• 极化性: 42.359974 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.41
• LOG S: -6.95
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2