4-{[methyl(quinolin-5-ylmethyl)amino]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 790563
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(c(c[nH]n1)CN(Cc1c2c(nccc2)ccc1)C)C(=O)O
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C16H16N4O2/c1-20(10-12-8-18-19-15(12)16(21)22)9-11-4-2-6-14-13(11)5-3-7-17-14/h2-8H,9-10H2,1H3,(H,18,19)(H,21,22)
• InChIKey: SQLJTSUPVCRBDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6653843
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5879052
• LogD (pH = 7.4): -0.6225584
• Log P: -0.58737725
• 摩尔折射率: 83.7062 cm^3
• 极化性: 32.725994 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 1.29
• LOG S: -2.46
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5