4-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 840866
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(c(CN2CCC(c3nc(ncc3)C)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C15H19N5O2/c1-10-16-5-2-13(18-10)11-3-6-20(7-4-11)9-12-8-17-19-14(12)15(21)22/h2,5,8,11H,3-4,6-7,9H2,1H3,(H,17,19)(H,21,22)
• InChIKey: STUNCUCTUNTDLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.077187
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7592639
• LogD (pH = 7.4): -1.8110175
• Log P: -1.7598847
• 摩尔折射率: 82.8487 cm^3
• 极化性: 30.847261 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: -0.86
• LOG S: -1.97
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4