2-cyclopentyl-N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 593530
• 分子式: C17H21FN4OS
• 平均质量: 348.4382432
• 单一同位素质量: 348.14201053
• SMILES: n1(c(nnc1CNC(=O)CC1CCCC1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)CC1CCCC1
• InChI: InChI=1S/C17H21FN4OS/c1-24-17-21-20-15(22(17)14-8-6-13(18)7-9-14)11-19-16(23)10-12-4-2-3-5-12/h6-9,12H,2-5,10-11H2,1H3,(H,19,23)
• InChIKey: HVXDGHOEPYOQPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.767422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1064289
• LogD (pH = 7.4): 3.1064425
• Log P: 3.1064444
• 摩尔折射率: 105.0917 cm^3
• 极化性: 36.323097 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -5.52
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5