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

• ChemBase编号: 384393
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(nc(on1)CN1CC=C(c2cn(nc2)c2nccc(c2)C)CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCC(=CC1)c1cnn(c1)c1nccc(c1)C
• InChI: InChI=1S/C19H21N7O2/c1-13-3-6-21-16(9-13)26-11-15(10-22-26)14-4-7-25(8-5-14)12-17-23-18(24-28-17)19(27)20-2/h3-4,6,9-11H,5,7-8,12H2,1-2H3,(H,20,27)
• InChIKey: HSGMBRNFFCNVDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({4-[1-(4-methylpyridin-2-yl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-5-({4-[1-(4-methylpyridin-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: N-methyl-5-{[4-[1-(4-methylpyridin-2-yl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]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): 1.3561682
• LogD (pH = 7.4): 1.7927886
• Log P: 1.802481
• 摩尔折射率: 107.2209 cm^3
• 极化性: 38.71172 Å^3
• 极化表面积: 101.97 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: 7
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.15
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 5