6-[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]pyridine-3-carboxylic acid

• ChemBase编号: 522716
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: n1(nccc1)c1ccc(CN(c2ncc(C(=O)O)cc2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)C(=O)O)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C17H16N4O2/c1-20(16-8-5-14(11-18-16)17(22)23)12-13-3-6-15(7-4-13)21-10-2-9-19-21/h2-11H,12H2,1H3,(H,22,23)
• InChIKey: IYTFLWFMLNSVRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]pyridine-3-carboxylic acid
• IUPAC传统名: 6-[methyl({[4-(pyrazol-1-yl)phenyl]methyl})amino]pyridine-3-carboxylic acid
• 别名: 6-{methyl[4-(1H-pyrazol-1-yl)benzyl]amino}nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.135775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2100616
• LogD (pH = 7.4): 0.2463312
• Log P: 1.2638947
• 摩尔折射率: 88.8737 cm^3
• 极化性: 33.242657 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.95
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5