N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 452002
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1(c(cc2c1cccc2)C)CCN(C(=O)c1cnc(n2cnnc2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)n1cnnc1)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C20H20N6O/c1-15-11-16-5-3-4-6-18(16)26(15)10-9-24(2)20(27)17-7-8-19(21-12-17)25-13-22-23-14-25/h3-8,11-14H,9-10H2,1-2H3
• InChIKey: KRYLAAVWISSQAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(2-methylindol-1-yl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7740464
• LogD (pH = 7.4): 1.7744513
• Log P: 1.7744564
• 摩尔折射率: 116.4729 cm^3
• 极化性: 39.882336 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.95
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5