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

• ChemBase编号: 423546
• 分子式: C23H17F3N4O
• 平均质量: 422.4024896
• 单一同位素质量: 422.13544584
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)C(=O)c1nccnc1
• Canonical SMILES: O=C(N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1)c1cnccn1
• InChI: InChI=1S/C23H17F3N4O/c24-23(25,26)15-5-3-4-14(12-15)21-20-17(16-6-1-2-7-18(16)29-20)8-11-30(21)22(31)19-13-27-9-10-28-19/h1-7,9-10,12-13,21,29H,8,11H2
• InChIKey: UDDUMFWLYJIWIY-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}pyrazine
• IUPAC传统名: 2-{1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrazine
• 别名: 2-(2-pyrazinylcarbonyl)-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180014
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.666957
• LogD (pH = 7.4): 3.6669571
• Log P: 3.6669571
• 摩尔折射率: 109.3867 cm^3
• 极化性: 41.504406 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -6.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2