5-({4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 596947
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 394.17533859
• SMILES: c1(nc(on1)CN1CC=C(c2cn(nc2)c2ccc(cc2)OC)CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCC(=CC1)c1cnn(c1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H22N6O3/c1-21-20(27)19-23-18(29-24-19)13-25-9-7-14(8-10-25)15-11-22-26(12-15)16-3-5-17(28-2)6-4-16/h3-7,11-12H,8-10,13H2,1-2H3,(H,21,27)
• InChIKey: UGRIYVBNPWQQSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({4-[1-(4-methoxyphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.636035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2624903
• LogD (pH = 7.4): 1.7040943
• Log P: 1.713982
• 摩尔折射率: 110.4863 cm^3
• 极化性: 41.01001 Å^3
• 极化表面积: 98.31 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: 1
• Log P: 2.08
• LOG S: -3.86
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6