N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 538444
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(c2nc(C(=O)Nc3cc(c(NC(=O)C(C)(C)C)cc3)C)ccc2)cnnc1
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(cc1C)NC(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C20H22N6O2/c1-13-10-14(8-9-15(13)25-19(28)20(2,3)4)23-18(27)16-6-5-7-17(24-16)26-11-21-22-12-26/h5-12H,1-4H3,(H,23,27)(H,25,28)
• InChIKey: LFLQWYPRXZWULI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-{4-[(2,2-dimethylpropanoyl)amino]-3-methylphenyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.839452
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.181046
• LogD (pH = 7.4): 3.1811442
• Log P: 3.181147
• 摩尔折射率: 121.1473 cm^3
• 极化性: 39.76475 Å^3
• 极化表面积: 101.8 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: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.72
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 5