N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 534850
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1(c2ncc(C(=O)NCc3cc4c(c([nH]c4cc3)CC)C)cc2)cnnc1
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C20H20N6O/c1-3-17-13(2)16-8-14(4-6-18(16)25-17)9-22-20(27)15-5-7-19(21-10-15)26-11-23-24-12-26/h4-8,10-12,25H,3,9H2,1-2H3,(H,22,27)
• InChIKey: XZSQRNAIRUXKJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.374444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2853837
• LogD (pH = 7.4): 2.285795
• Log P: 2.2858002
• 摩尔折射率: 116.7683 cm^3
• 极化性: 39.80001 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 2.57
• LOG S: -4.02
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5