N-cyclohexyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(2-phenylethyl)propanamide

• ChemBase编号: 346386
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(c(nnc1)CCC(=O)N(CCc1ccccc1)C1CCCCC1)C
• Canonical SMILES: O=C(N(C1CCCCC1)CCc1ccccc1)CCc1nncn1C
• InChI: InChI=1S/C20H28N4O/c1-23-16-21-22-19(23)12-13-20(25)24(18-10-6-3-7-11-18)15-14-17-8-4-2-5-9-17/h2,4-5,8-9,16,18H,3,6-7,10-15H2,1H3
• InChIKey: CDKNSWQOXFHRBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5185678
• LogD (pH = 7.4): 2.51874
• Log P: 2.518742
• 摩尔折射率: 101.4571 cm^3
• 极化性: 38.353344 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.24
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7