N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 466233
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(ncn[nH]1)C(=O)Nc1cc(c(NC(=O)C(C)(C)C)cc1)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(cc1C)NC(=O)c1ncn[nH]1
• InChI: InChI=1S/C15H19N5O2/c1-9-7-10(18-13(21)12-16-8-17-20-12)5-6-11(9)19-14(22)15(2,3)4/h5-8H,1-4H3,(H,18,21)(H,19,22)(H,16,17,20)
• InChIKey: DNRKJXNFEHOQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-[4-(2,2-dimethylpropanamido)-3-methylphenyl]-2H-1,2,4-triazole-3-carboxamide
• 别名: N-{4-[(2,2-dimethylpropanoyl)amino]-3-methylphenyl}-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.8781004
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4635415
• LogD (pH = 7.4): 1.3346697
• Log P: 2.611008
• 摩尔折射率: 87.5368 cm^3
• 极化性: 31.075445 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.47
• LOG S: -2.65
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4