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

• ChemBase编号: 735330
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(c(CN2CCN(c3cnccc3)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C14H17N5O2/c20-14(21)13-11(8-16-17-13)10-18-4-6-19(7-5-18)12-2-1-3-15-9-12/h1-3,8-9H,4-7,10H2,(H,16,17)(H,20,21)
• InChIKey: ABXOXNAHSIXENO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8050594
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8590218
• LogD (pH = 7.4): -2.0540588
• Log P: -1.7665064
• 摩尔折射率: 79.564 cm^3
• 极化性: 29.346457 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: -0.19
• LOG S: -1.13
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 4