4-{[3-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 852902
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C12H18N4O3/c1-2-13-11(17)8-3-4-16(6-8)7-9-5-14-15-10(9)12(18)19/h5,8H,2-4,6-7H2,1H3,(H,13,17)(H,14,15)(H,18,19)
• InChIKey: VKUYNDSSMCXKPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[3-(ethylcarbamoyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-({3-[(ethylamino)carbonyl]pyrrolidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7885025
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.910741
• LogD (pH = 7.4): -2.935625
• Log P: -2.9109957
• 摩尔折射率: 70.2667 cm^3
• 极化性: 26.292444 Å^3
• 极化表面积: 98.32 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: 5
• 质子供体: 3
• Log P: -1.25
• LOG S: -1.39
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 5