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

• ChemBase编号: 543202
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(c(CN2CCN(c3ncccc3C)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C15H19N5O2/c1-11-3-2-4-16-14(11)20-7-5-19(6-8-20)10-12-9-17-18-13(12)15(21)22/h2-4,9H,5-8,10H2,1H3,(H,17,18)(H,21,22)
• InChIKey: OMKDYACKYCLRMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8160567
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.92398965
• LogD (pH = 7.4): -0.93434817
• Log P: -0.7167693
• 摩尔折射率: 84.9187 cm^3
• 极化性: 31.106203 Å^3
• 极化表面积: 85.35 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: 0.42
• LOG S: -1.76
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4