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

• ChemBase编号: 691553
• 分子式: C25H36N4O2S
• 平均质量: 456.64394
• 单一同位素质量: 456.25589741
• SMILES: n1(c(nnc1CCNC(=O)C1CCCCC1)SCC1CCCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)C2CCCCC2)nnc1SCC1CCCCC1
• InChI: InChI=1S/C25H36N4O2S/c1-31-22-14-12-21(13-15-22)29-23(16-17-26-24(30)20-10-6-3-7-11-20)27-28-25(29)32-18-19-8-4-2-5-9-19/h12-15,19-20H,2-11,16-18H2,1H3,(H,26,30)
• InChIKey: ZYYWAXABZYPNOC-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)cyclohexanecarboxamide
• IUPAC传统名: N-(2-{5-[(cyclohexylmethyl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}ethyl)cyclohexanecarboxamide
• 别名: N-{2-[5-[(cyclohexylmethyl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]ethyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.301961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.309529
• LogD (pH = 7.4): 5.309556
• Log P: 5.3095565
• 摩尔折射率: 141.858 cm^3
• 极化性: 51.335533 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.52
• LOG S: -7.07
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8