3-(4-hydroxyphenyl)-N-[1-(5-methylpyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 558134
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC(c1ncc(cc1)C)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NC(c1ccc(cn1)C)C
• InChI: InChI=1S/C18H18N4O2/c1-11-3-8-15(19-10-11)12(2)20-18(24)17-9-16(21-22-17)13-4-6-14(23)7-5-13/h3-10,12,23H,1-2H3,(H,20,24)(H,21,22)
• InChIKey: WIWYLOKAWWGWGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[1-(5-methylpyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-[1-(5-methylpyridin-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-[1-(5-methyl-2-pyridinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.145348
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6255503
• LogD (pH = 7.4): 2.663456
• Log P: 2.671716
• 摩尔折射率: 91.8117 cm^3
• 极化性: 35.665943 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: 0.96
• LOG S: -0.49
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4