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

• ChemBase编号: 346475
• 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(c2cnccc2)C)C)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N(C(c1cccnc1)C)C
• InChI: InChI=1S/C19H20N4O2/c1-13(15-5-4-10-20-12-15)23(2)19(24)18-11-17(21-22-18)14-6-8-16(25-3)9-7-14/h4-13H,1-3H3,(H,21,22)
• InChIKey: CDSNYLSLBFJOGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.426098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2252717
• LogD (pH = 7.4): 2.2892754
• Log P: 2.2942035
• 摩尔折射率: 96.5966 cm^3
• 极化性: 37.6585 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