N-[3-methoxy-4-(3-methylbutanamido)phenyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 647907
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 394.17533859
• SMILES: n1(c2cc(C(=O)Nc3cc(c(NC(=O)CC(C)C)cc3)OC)ccn2)cnnc1
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C20H22N6O3/c1-13(2)8-19(27)25-16-5-4-15(10-17(16)29-3)24-20(28)14-6-7-21-18(9-14)26-11-22-23-12-26/h4-7,9-13H,8H2,1-3H3,(H,24,28)(H,25,27)
• InChIKey: YSIQGZREYLZVEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methoxy-4-(3-methylbutanamido)phenyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-[3-methoxy-4-(3-methylbutanamido)phenyl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-{3-methoxy-4-[(3-methylbutanoyl)amino]phenyl}-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 12.388738
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.756673
• LogD (pH = 7.4): 1.7567855
• Log P: 1.7567912
• 摩尔折射率: 123.0154 cm^3
• 极化性: 40.53479 Å^3
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.64
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 7