1-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide

• ChemBase编号: 464278
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: C1(c2n(nc(n2)C)C2CCCCC2)(CC1)C(=O)N
• Canonical SMILES: Cc1nn(c(n1)C1(CC1)C(=O)N)C1CCCCC1
• InChI: InChI=1S/C13H20N4O/c1-9-15-12(13(7-8-13)11(14)18)17(16-9)10-5-3-2-4-6-10/h10H,2-8H2,1H3,(H2,14,18)
• InChIKey: XONCPXGJIZPIHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide
• 别名: 1-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.814781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7863115
• LogD (pH = 7.4): 1.7863475
• Log P: 1.786348
• 摩尔折射率: 79.6544 cm^3
• 极化性: 26.120918 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.53
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 3