3-(4-methoxyphenyl)-N-(quinolin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 782543
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C21H18N4O2/c1-27-17-8-6-15(7-9-17)19-11-20(25-24-19)21(26)23-13-14-10-16-4-2-3-5-18(16)22-12-14/h2-12H,13H2,1H3,(H,23,26)(H,24,25)
• InChIKey: VCPHFWFUHCHYLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-(quinolin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-(quinolin-3-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(4-methoxyphenyl)-N-(3-quinolinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.455299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.009814
• LogD (pH = 7.4): 3.0253155
• Log P: 3.0292795
• 摩尔折射率: 103.3593 cm^3
• 极化性: 41.525932 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.1
• LOG S: -3.61
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5