3-(4-methoxyphenyl)-N-[1-(pyridin-3-yl)propan-2-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 345316
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NC(Cc1cccnc1)C
• InChI: InChI=1S/C19H20N4O2/c1-13(10-14-4-3-9-20-12-14)21-19(24)18-11-17(22-23-18)15-5-7-16(25-2)8-6-15/h3-9,11-13H,10H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: YOSYVPXQUATUTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.456565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2685716
• LogD (pH = 7.4): 2.3541856
• Log P: 2.3591886
• 摩尔折射率: 96.4549 cm^3
• 极化性: 37.660915 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -1.22
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6