N-(2-{[(3-methylphenyl)methyl]carbamoyl}phenyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 523182
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(C(=O)Nc2c(C(=O)NCc3cc(ccc3)C)cccc2)ncn[nH]1
• Canonical SMILES: Cc1cccc(c1)CNC(=O)c1ccccc1NC(=O)c1ncn[nH]1
• InChI: InChI=1S/C18H17N5O2/c1-12-5-4-6-13(9-12)10-19-17(24)14-7-2-3-8-15(14)22-18(25)16-20-11-21-23-16/h2-9,11H,10H2,1H3,(H,19,24)(H,22,25)(H,20,21,23)
• InChIKey: DOPRWQXLHLCQSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(3-methylphenyl)methyl]carbamoyl}phenyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-(2-{[(3-methylphenyl)methyl]carbamoyl}phenyl)-2H-1,2,4-triazole-3-carboxamide
• 别名: N-(2-{[(3-methylbenzyl)amino]carbonyl}phenyl)-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.87694
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.874753
• LogD (pH = 7.4): 1.7456065
• Log P: 3.0225508
• 摩尔折射率: 97.5591 cm^3
• 极化性: 34.921635 Å^3
• 极化表面积: 99.77 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: 3
• Log P: 2.88
• LOG S: -4.11
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5