N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)cyclohexanecarboxamide

• ChemBase编号: 414070
• 分子式: C21H27ClN4O2S
• 平均质量: 434.98268
• 单一同位素质量: 434.1543248
• SMILES: n1(c(nnc1CCNC(=O)C1CCCCC1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)C2CCCCC2)nnc1SCC(=C)Cl
• InChI: InChI=1S/C21H27ClN4O2S/c1-15(22)14-29-21-25-24-19(26(21)17-8-10-18(28-2)11-9-17)12-13-23-20(27)16-6-4-3-5-7-16/h8-11,16H,1,3-7,12-14H2,2H3,(H,23,27)
• InChIKey: CIFDIDKGXFUQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)cyclohexanecarboxamide
• IUPAC传统名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}ethyl)cyclohexanecarboxamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]ethyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.823076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0073524
• LogD (pH = 7.4): 4.007378
• Log P: 4.0073786
• 摩尔折射率: 130.1459 cm^3
• 极化性: 46.289215 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -6.22
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8