N-{1-[4-(3-chlorophenyl)-5-[(cyclohexylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}cyclopropanecarboxamide

• ChemBase编号: 576172
• 分子式: C21H27ClN4OS
• 平均质量: 418.98328
• 单一同位素质量: 418.15941018
• SMILES: n1(c(nnc1SCC1CCCCC1)C(NC(=O)C1CC1)C)c1cc(Cl)ccc1
• Canonical SMILES: O=C(C1CC1)NC(c1nnc(n1c1cccc(c1)Cl)SCC1CCCCC1)C
• InChI: InChI=1S/C21H27ClN4OS/c1-14(23-20(27)16-10-11-16)19-24-25-21(28-13-15-6-3-2-4-7-15)26(19)18-9-5-8-17(22)12-18/h5,8-9,12,14-16H,2-4,6-7,10-11,13H2,1H3,(H,23,27)
• InChIKey: LYGUUHNSZUIZOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-chlorophenyl)-5-[(cyclohexylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}cyclopropanecarboxamide
• IUPAC传统名: N-{1-[4-(3-chlorophenyl)-5-[(cyclohexylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}cyclopropanecarboxamide
• 别名: N-(1-{4-(3-chlorophenyl)-5-[(cyclohexylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.395465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.069305
• LogD (pH = 7.4): 5.0693135
• Log P: 5.069318
• 摩尔折射率: 126.1911 cm^3
• 极化性: 45.159897 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -7.14
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7