3-(4-methoxyphenyl)-N-methyl-N-[1-(pyridin-4-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 611060
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)N(C(c2ccncc2)C)C)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)N(C(c1ccncc1)C)C
• InChI: InChI=1S/C19H20N4O2/c1-13(14-8-10-20-11-9-14)23(2)19(24)18-12-17(21-22-18)15-4-6-16(25-3)7-5-15/h4-13H,1-3H3,(H,21,22)
• InChIKey: BWQKZHQXHWJADQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.426149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1859143
• LogD (pH = 7.4): 2.2886372
• Log P: 2.2942035
• 摩尔折射率: 96.5966 cm^3
• 极化性: 37.65822 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 0.69
• LOG S: -0.94
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5