N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}cyclohexanecarboxamide

• ChemBase编号: 678450
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1(c(nnc1CNC(=O)C1CCCCC1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C18H24N4O2S/c1-24-15-10-8-14(9-11-15)22-16(20-21-18(22)25-2)12-19-17(23)13-6-4-3-5-7-13/h8-11,13H,3-7,12H2,1-2H3,(H,19,23)
• InChIKey: GTYIOLROVSAOAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}cyclohexanecarboxamide
• IUPAC传统名: N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}cyclohexanecarboxamide
• 别名: N-{[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.23968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0620227
• LogD (pH = 7.4): 3.0620375
• Log P: 3.0620382
• 摩尔折射率: 111.3644 cm^3
• 极化性: 39.171223 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -4.57
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4