2-[(2-methylphenyl)sulfanyl]-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

• ChemBase编号: 728756
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n1(cnnc1)[C@H]1CC[C@H](NC(=O)CSc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@H](CC1)n1cnnc1)CSc1ccccc1C
• InChI: InChI=1S/C17H22N4OS/c1-13-4-2-3-5-16(13)23-10-17(22)20-14-6-8-15(9-7-14)21-11-18-19-12-21/h2-5,11-12,14-15H,6-10H2,1H3,(H,20,22)/t14-,15-
• InChIKey: ZXSQFBFIZKIKDF-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methylphenyl)sulfanyl]-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide
• IUPAC传统名: 2-[(2-methylphenyl)sulfanyl]-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]acetamide
• 别名: 2-[(2-methylphenyl)thio]-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.257113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7471344
• LogD (pH = 7.4): 1.7473931
• Log P: 1.7473965
• 摩尔折射率: 95.3573 cm^3
• 极化性: 35.799885 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.15
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5