5-[4-(2-hydroxyphenyl)-3,5-dimethyl-1H-pyrazol-1-yl]pyridine-3-carboxamide

• ChemBase编号: 862637
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: n1(nc(c(c1C)c1c(O)cccc1)C)c1cc(C(=O)N)cnc1
• Canonical SMILES: Cc1nn(c(c1c1ccccc1O)C)c1cncc(c1)C(=O)N
• InChI: InChI=1S/C17H16N4O2/c1-10-16(14-5-3-4-6-15(14)22)11(2)21(20-10)13-7-12(17(18)23)8-19-9-13/h3-9,22H,1-2H3,(H2,18,23)
• InChIKey: KKXPFOKNLORNBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-hydroxyphenyl)-3,5-dimethyl-1H-pyrazol-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 5-[4-(2-hydroxyphenyl)-3,5-dimethylpyrazol-1-yl]pyridine-3-carboxamide
• 别名: 5-[4-(2-hydroxyphenyl)-3,5-dimethyl-1H-pyrazol-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 9.391367
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3625282
• LogD (pH = 7.4): 1.3621936
• Log P: 1.3666238
• 摩尔折射率: 88.1995 cm^3
• 极化性: 34.429844 Å^3
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -1.96
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 3