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

• ChemBase编号: 352764
• 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)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1)c1ccccn1
• InChI: InChI=1S/C24H18F3N3O/c25-24(26,27)16-7-5-6-15(14-16)22-21-18(17-8-1-2-9-19(17)29-21)11-13-30(22)23(31)20-10-3-4-12-28-20/h1-10,12,14,22,29H,11,13H2
• InChIKey: LHHWOQUFRQSIAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 111.5436 cm^3
• 极化性: 42.364838 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
• Acid pKa: 15.180014
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.884615
• LogD (pH = 7.4): 4.8846292
• Log P: 4.8846297

Provided by Chembridge

• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1
• Log P: 4.41
• LOG S: -7.08