3-hydroxy-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-2-carboxamide

• ChemBase编号: 444439
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: C(=O)(c1ncccc1O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1ncccc1O)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H16N4O2/c1-20(17(23)16-15(22)7-3-8-18-16)12-13-5-2-6-14(11-13)21-10-4-9-19-21/h2-11,22H,12H2,1H3
• InChIKey: PJNOPVLVHCINCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyridine-2-carboxamide
• 别名: 3-hydroxy-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.52226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5920224
• LogD (pH = 7.4): 2.359171
• Log P: 2.5961425
• 摩尔折射率: 87.3561 cm^3
• 极化性: 33.224403 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.05
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4