3-(2-hydroxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 699879
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1cnccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C16H14N4O2/c21-15-6-2-1-5-12(15)13-8-14(20-19-13)16(22)18-10-11-4-3-7-17-9-11/h1-9,21H,10H2,(H,18,22)(H,19,20)
• InChIKey: ORGOZZSOBQLENA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-(pyridin-3-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-(3-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.814496
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4353135
• LogD (pH = 7.4): 1.4907957
• Log P: 1.5080583
• 摩尔折射率: 82.7988 cm^3
• 极化性: 32.064754 Å^3
• 极化表面积: 90.9 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: 3
• Log P: -0.11
• LOG S: -0.68
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4