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

• ChemBase编号: 782962
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NC(Cc1cccnc1)C
• InChI: InChI=1S/C19H20N4O2/c1-13(9-14-5-4-8-20-11-14)22-19(24)17-12-21-23-18(17)15-6-3-7-16(10-15)25-2/h3-8,10-13H,9H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: ANTILAPSHMEGJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.740942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3485956
• LogD (pH = 7.4): 2.4359317
• Log P: 2.4391875
• 摩尔折射率: 96.5774 cm^3
• 极化性: 37.664177 Å^3
• 极化表面积: 79.9 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -1.74
• 极化表面积: 79.9 Å^2