5-(1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 434695
• 分子式: C19H23FN6
• 平均质量: 354.4245232
• 单一同位素质量: 354.19682299
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)CN1C(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CN1CCCC1c1[nH]nc(n1)C)C
• InChI: InChI=1S/C19H23FN6/c1-12-17(13(2)26(24-12)16-8-6-15(20)7-9-16)11-25-10-4-5-18(25)19-21-14(3)22-23-19/h6-9,18H,4-5,10-11H2,1-3H3,(H,21,22,23)
• InChIKey: RIFCQLXDOAFTHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-(1-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}pyrrolidin-2-yl)-5-methyl-2H-1,2,4-triazole
• 别名: 5-(1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.366313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8475509
• LogD (pH = 7.4): 2.907763
• Log P: 2.8507807
• 摩尔折射率: 101.6318 cm^3
• 极化性: 37.865833 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.51
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4