2-{3,5-dimethyl-4-[1-(2-methylpropyl)-5-oxopyrrolidine-3-amido]-1H-pyrazol-1-yl}acetic acid

• ChemBase编号: 314300
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: n1(nc(c(c1C)NC(=O)C1CN(C(=O)C1)CC(C)C)C)CC(=O)O
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)Nc1c(C)nn(c1C)CC(=O)O)C
• InChI: InChI=1S/C16H24N4O4/c1-9(2)6-19-7-12(5-13(19)21)16(24)17-15-10(3)18-20(11(15)4)8-14(22)23/h9,12H,5-8H2,1-4H3,(H,17,24)(H,22,23)
• InChIKey: CQDSHKFAEZXBAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-4-[1-(2-methylpropyl)-5-oxopyrrolidine-3-amido]-1H-pyrazol-1-yl}acetic acid
• IUPAC传统名: {3,5-dimethyl-4-[1-(2-methylpropyl)-5-oxopyrrolidine-3-amido]pyrazol-1-yl}acetic acid
• 别名: (4-{[(1-isobutyl-5-oxopyrrolidin-3-yl)carbonyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.7405746
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.891547
• LogD (pH = 7.4): -3.379538
• Log P: -0.3176134
• 摩尔折射率: 99.9912 cm^3
• 极化性: 33.216484 Å^3
• 极化表面积: 104.53 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: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.19
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6