1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 323705
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)CN1C(=O)CC(C1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CN1CC(CC1=O)C(=O)O)C
• InChI: InChI=1S/C17H18FN3O3/c1-10-15(9-20-8-12(17(23)24)7-16(20)22)11(2)21(19-10)14-5-3-13(18)4-6-14/h3-6,12H,7-9H2,1-2H3,(H,23,24)
• InChIKey: RNOMSGUNEQUTBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9958773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26100358
• LogD (pH = 7.4): -1.8852239
• Log P: 1.0395266
• 摩尔折射率: 86.1724 cm^3
• 极化性: 32.690228 Å^3
• 极化表面积: 75.43 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: 2.23
• LOG S: -3.52
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4