4-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 359123
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(C(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C15H22N4O3/c20-14(19-6-1-2-7-19)11-4-3-5-18(9-11)10-12-8-16-17-13(12)15(21)22/h8,11H,1-7,9-10H2,(H,16,17)(H,21,22)
• InChIKey: QGVNAWZESZAVIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8032703
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1933959
• LogD (pH = 7.4): -2.223678
• Log P: -2.193797
• 摩尔折射率: 82.5568 cm^3
• 极化性: 31.066486 Å^3
• 极化表面积: 89.53 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: 5
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.63
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4