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

• ChemBase编号: 691031
• 分子式: C18H23FN4OS
• 平均质量: 362.4648232
• 单一同位素质量: 362.1576606
• SMILES: n1(c(nnc1CCNC(=O)CC1CCCC1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)CC1CCCC1
• InChI: InChI=1S/C18H23FN4OS/c1-25-18-22-21-16(23(18)15-8-6-14(19)7-9-15)10-11-20-17(24)12-13-4-2-3-5-13/h6-9,13H,2-5,10-12H2,1H3,(H,20,24)
• InChIKey: XZXCHQNDCRMYIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.917297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3434284
• LogD (pH = 7.4): 3.3434565
• Log P: 3.343457
• 摩尔折射率: 109.7911 cm^3
• 极化性: 38.161106 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -5.8
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6