3-(2-hydroxyphenyl)-N-[2-(pyridin-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 333103
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCc1cnccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C17H16N4O2/c22-16-6-2-1-5-13(16)14-10-15(21-20-14)17(23)19-9-7-12-4-3-8-18-11-12/h1-6,8,10-11,22H,7,9H2,(H,19,23)(H,20,21)
• InChIKey: IVJLNUIVOAVNIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[2-(pyridin-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[2-(pyridin-3-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[2-(3-pyridinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.81657
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7056118
• LogD (pH = 7.4): 1.7792403
• Log P: 1.7967196
• 摩尔折射率: 87.5538 cm^3
• 极化性: 33.909264 Å^3
• 极化表面积: 90.9 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: 3
• Log P: -0.18
• LOG S: -0.72
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5