4-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 739552
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C15H21N5O2/c1-2-10-6-16-18-13(10)11-4-3-5-20(8-11)9-12-7-17-19-14(12)15(21)22/h6-7,11H,2-5,8-9H2,1H3,(H,16,18)(H,17,19)(H,21,22)
• InChIKey: QRATXVMBTCAGND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8569481
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0520276
• LogD (pH = 7.4): -1.0717157
• Log P: -1.0520371
• 摩尔折射率: 85.1432 cm^3
• 极化性: 31.281975 Å^3
• 极化表面积: 97.9 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: 0.92
• LOG S: -2.2
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5