1-(2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}phenyl)-1H-1,2,4-triazole

• ChemBase编号: 772883
• 分子式: C20H16ClN5O
• 平均质量: 377.82694
• 单一同位素质量: 377.10433784
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)c1c(n3ncnc3)cccc1)C2
• Canonical SMILES: O=C(c1ccccc1n1cncn1)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C20H16ClN5O/c21-16-6-3-5-13-15-10-25(9-8-17(15)24-19(13)16)20(27)14-4-1-2-7-18(14)26-12-22-11-23-26/h1-7,11-12,24H,8-10H2
• InChIKey: UJRIBJRKQNXTDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}phenyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}phenyl)-1,2,4-triazole
• 别名: 6-chloro-2-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.427175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8289087
• LogD (pH = 7.4): 2.8290038
• Log P: 2.829005
• 摩尔折射率: 106.267 cm^3
• 极化性: 40.82652 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.05
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2