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

• ChemBase编号: 364388
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(c(CN2CCC(c3ncncc3C)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: Cc1cncnc1C1CCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C15H19N5O2/c1-10-6-16-9-17-13(10)11-2-4-20(5-3-11)8-12-7-18-19-14(12)15(21)22/h6-7,9,11H,2-5,8H2,1H3,(H,18,19)(H,21,22)
• InChIKey: AFPSLRPVVGKBBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8359184
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4768393
• LogD (pH = 7.4): -1.5395238
• Log P: -1.477927
• 摩尔折射率: 83.2655 cm^3
• 极化性: 30.847523 Å^3
• 极化表面积: 95.0 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: 6
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.13
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4