4-chloro-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 601677
• 分子式: C12H13ClN6
• 平均质量: 276.72482
• 单一同位素质量: 276.08902213
• SMILES: c1(n(cnn1)C)C(Nc1nc2c(c(c1)Cl)cc[nH]2)C
• Canonical SMILES: CC(c1nncn1C)Nc1cc(Cl)c2c(n1)[nH]cc2
• InChI: InChI=1S/C12H13ClN6/c1-7(12-18-15-6-19(12)2)16-10-5-9(13)8-3-4-14-11(8)17-10/h3-7H,1-2H3,(H2,14,16,17)
• InChIKey: MOEDTDJTVWBTDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-chloro-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.413775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3391731
• LogD (pH = 7.4): 1.4033496
• Log P: 1.404236
• 摩尔折射率: 76.7535 cm^3
• 极化性: 27.98613 Å^3
• 极化表面积: 71.42 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: 2
• Log P: 1.69
• LOG S: -2.66
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 3