1-(2-methoxyphenyl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 820457
• 分子式: C20H18N6O3
• 平均质量: 390.39532
• 单一同位素质量: 390.14403847
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C20H18N6O3/c1-25(13-18-23-19(24-29-18)14-6-5-9-21-10-14)20(27)15-11-22-26(12-15)16-7-3-4-8-17(16)28-2/h3-12H,13H2,1-2H3
• InChIKey: NCEYQUZAZPSQFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8487197
• LogD (pH = 7.4): 1.8544273
• Log P: 1.8545007
• 摩尔折射率: 117.5646 cm^3
• 极化性: 40.5488 Å^3
• 极化表面积: 99.17 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: 7
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.96
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 6