N-(2-benzamido-5-methylphenyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 565512
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c1(C(=O)Nc2c(NC(=O)c3ccccc3)ccc(c2)C)ncn[nH]1
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)c1ncn[nH]1)NC(=O)c1ccccc1
• InChI: InChI=1S/C17H15N5O2/c1-11-7-8-13(20-16(23)12-5-3-2-4-6-12)14(9-11)21-17(24)15-18-10-19-22-15/h2-10H,1H3,(H,20,23)(H,21,24)(H,18,19,22)
• InChIKey: LWFJSYKZFKZTIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-benzamido-5-methylphenyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-(2-benzamido-5-methylphenyl)-2H-1,2,4-triazole-3-carboxamide
• 别名: N-[2-(benzoylamino)-5-methylphenyl]-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.8762107
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.51764
• LogD (pH = 7.4): 1.3883214
• Log P: 2.665646
• 摩尔折射率: 94.5049 cm^3
• 极化性: 33.264507 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: 2.16
• LOG S: -3.38
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4