N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(3,5-dimethylphenyl)propanamide

• ChemBase编号: 604238
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(c(nnc1)CNC(=O)CCc1cc(cc(c1)C)C)C1CCCCC1
• Canonical SMILES: O=C(CCc1cc(C)cc(c1)C)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C20H28N4O/c1-15-10-16(2)12-17(11-15)8-9-20(25)21-13-19-23-22-14-24(19)18-6-4-3-5-7-18/h10-12,14,18H,3-9,13H2,1-2H3,(H,21,25)
• InChIKey: XZFYXMHEWHRHDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(3,5-dimethylphenyl)propanamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3-(3,5-dimethylphenyl)propanamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(3,5-dimethylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.767709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2406917
• LogD (pH = 7.4): 3.2408018
• Log P: 3.2408035
• 摩尔折射率: 101.7894 cm^3
• 极化性: 38.196693 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.99
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6