2-{1-cyclohexyl-5-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 482857
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c1(c2cc(n[nH]2)c2c(F)cccc2)n(nc(n1)CC(=O)N)C1CCCCC1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1[nH]nc(c1)c1ccccc1F)C1CCCCC1
• InChI: InChI=1S/C19H21FN6O/c20-14-9-5-4-8-13(14)15-10-16(24-23-15)19-22-18(11-17(21)27)25-26(19)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H2,21,27)(H,23,24)
• InChIKey: FMENFSCRGNBGPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-5-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-cyclohexyl-5-[5-(2-fluorophenyl)-2H-pyrazol-3-yl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-cyclohexyl-5-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 9.811691
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3473117
• LogD (pH = 7.4): 3.345719
• Log P: 3.3473518
• 摩尔折射率: 121.5875 cm^3
• 极化性: 39.073452 Å^3
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.35
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 5