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

• ChemBase编号: 839343
• 分子式: C23H26FN5OS2
• 平均质量: 471.6138432
• 单一同位素质量: 471.1562807
• SMILES: n1(c(nnc1CNC(=O)CSc1ncccc1)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(CSc1ccccn1)NCc1nnc(n1c1ccc(cc1)F)SCC1CCCCC1
• InChI: InChI=1S/C23H26FN5OS2/c24-18-9-11-19(12-10-18)29-20(14-26-21(30)16-31-22-8-4-5-13-25-22)27-28-23(29)32-15-17-6-2-1-3-7-17/h4-5,8-13,17H,1-3,6-7,14-16H2,(H,26,30)
• InChIKey: QZRBHZIEXCLASR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.311143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.624795
• LogD (pH = 7.4): 4.627617
• Log P: 4.627658
• 摩尔折射率: 140.2716 cm^3
• 极化性: 49.913425 Å^3
• 极化表面积: 72.7 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: 3.89
• LOG S: -7.62
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9