N-(2-{5-[(cyclohexylmethyl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 471691
• 分子式: C25H31N5O2S2
• 平均质量: 497.67594
• 单一同位素质量: 497.19191726
• SMILES: n1(c(nnc1CCNC(=O)CSc1ncccc1)SCC1CCCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)CSc2ccccn2)nnc1SCC1CCCCC1
• InChI: InChI=1S/C25H31N5O2S2/c1-32-21-12-10-20(11-13-21)30-22(28-29-25(30)34-17-19-7-3-2-4-8-19)14-16-26-23(31)18-33-24-9-5-6-15-27-24/h5-6,9-13,15,19H,2-4,7-8,14,16-18H2,1H3,(H,26,31)
• InChIKey: HJFZCRCOEKVDOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.836023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.561422
• LogD (pH = 7.4): 4.564261
• Log P: 4.564297
• 摩尔折射率: 151.2178 cm^3
• 极化性: 54.61327 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.73
• LOG S: -7.38
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 10