4-methyl-3-(3-methylbutanamido)-N-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 660027
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1(NC(=O)c2cc(NC(=O)CC(C)C)c(cc2)C)cnnc1
• Canonical SMILES: CC(CC(=O)Nc1cc(ccc1C)C(=O)Nn1cnnc1)C
• InChI: InChI=1S/C15H19N5O2/c1-10(2)6-14(21)18-13-7-12(5-4-11(13)3)15(22)19-20-8-16-17-9-20/h4-5,7-10H,6H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: BRQJVLDHQPOJNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(3-methylbutanamido)-N-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: 4-methyl-3-(3-methylbutanamido)-N-(1,2,4-triazol-4-yl)benzamide
• 别名: 4-methyl-3-[(3-methylbutanoyl)amino]-N-4H-1,2,4-triazol-4-ylbenzamide

理论计算性质

JChem

• Acid pKa: 13.782377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.67314273
• LogD (pH = 7.4): 0.6731806
• Log P: 0.67318124
• 摩尔折射率: 87.8568 cm^3
• 极化性: 31.072731 Å^3
• 极化表面积: 88.91 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: 1.41
• LOG S: -2.6
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5