N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 666643
• 分子式: C13H13ClN4O
• 平均质量: 276.72152
• 单一同位素质量: 276.07778874
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(Cl)ccc2)ncn[nH]1
• Canonical SMILES: Clc1cccc(c1)CN(C(=O)c1ncn[nH]1)C1CC1
• InChI: InChI=1S/C13H13ClN4O/c14-10-3-1-2-9(6-10)7-18(11-4-5-11)13(19)12-15-8-16-17-12/h1-3,6,8,11H,4-5,7H2,(H,15,16,17)
• InChIKey: FGALNZLHOIVDJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-N-cyclopropyl-2H-1,2,4-triazole-3-carboxamide
• 别名: N-(3-chlorobenzyl)-N-cyclopropyl-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.156468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9763052
• LogD (pH = 7.4): 0.9477222
• Log P: 2.0605297
• 摩尔折射率: 73.8971 cm^3
• 极化性: 27.243883 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.42
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4