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

• ChemBase编号: 705099
• 分子式: C24H20F3N3
• 平均质量: 407.4309096
• 单一同位素质量: 407.16093232
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)Cc1ncccc1
• Canonical SMILES: FC(c1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccccn1)(F)F
• InChI: InChI=1S/C24H20F3N3/c25-24(26,27)17-7-5-6-16(14-17)23-22-20(19-9-1-2-10-21(19)29-22)11-13-30(23)15-18-8-3-4-12-28-18/h1-10,12,14,23,29H,11,13,15H2
• InChIKey: MXAGKVFVONFPOT-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]indol-2-yl}methyl)pyridine
• IUPAC传统名: 2-({1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)pyridine
• 别名: 2-(2-pyridinylmethyl)-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.27153
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1637683
• LogD (pH = 7.4): 5.2228465
• Log P: 5.223655
• 摩尔折射率: 111.0643 cm^3
• 极化性: 42.78003 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.96
• LOG S: -6.32
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3