4-{[4-(2,5-dioxo-4-propylimidazolidin-4-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 669540
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2c(n[nH]c2)C(=O)O)CC1)CCC
• Canonical SMILES: CCCC1(NC(=O)NC1=O)C1CCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C16H23N5O4/c1-2-5-16(14(24)18-15(25)19-16)11-3-6-21(7-4-11)9-10-8-17-20-12(10)13(22)23/h8,11H,2-7,9H2,1H3,(H,17,20)(H,22,23)(H2,18,19,24,25)
• InChIKey: VJHMODYIVNMGRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2,5-dioxo-4-propylimidazolidin-4-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[4-(2,5-dioxo-4-propylimidazolidin-4-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[4-(2,5-dioxo-4-propylimidazolidin-4-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8210309
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.0089674
• LogD (pH = 7.4): -2.0725503
• Log P: -2.0099723
• 摩尔折射率: 90.083 cm^3
• 极化性: 34.180676 Å^3
• 极化表面积: 127.42 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: 6
• 质子供体: 4
• Log P: 0.09
• LOG S: -3.13
• 极化表面积: 127.42 Å^2
• 可自由旋转的化学键: 6