3-chloro-6-[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]pyridine-2-carboxylic acid

• ChemBase编号: 463102
• 分子式: C17H15ClN4O2
• 平均质量: 342.7796
• 单一同位素质量: 342.08835342
• SMILES: n1c(C(=O)O)c(ccc1N(Cc1cc(n2nccc2)ccc1)C)Cl
• Canonical SMILES: CN(c1ccc(c(n1)C(=O)O)Cl)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H15ClN4O2/c1-21(15-7-6-14(18)16(20-15)17(23)24)11-12-4-2-5-13(10-12)22-9-3-8-19-22/h2-10H,11H2,1H3,(H,23,24)
• InChIKey: OMWIPYRPAGDHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-[methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl})amino]pyridine-2-carboxylic acid
• IUPAC传统名: 3-chloro-6-[methyl({[3-(pyrazol-1-yl)phenyl]methyl})amino]pyridine-2-carboxylic acid
• 别名: 3-chloro-6-{methyl[3-(1H-pyrazol-1-yl)benzyl]amino}-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.064737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2500086
• LogD (pH = 7.4): 0.7753857
• Log P: 2.6438606
• 摩尔折射率: 93.3065 cm^3
• 极化性: 35.1572 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: 2.68
• LOG S: -3.99
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5