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

• ChemBase编号: 510922
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nc(on1)CN1CC=C(c2cn(nc2)C(C)(C)C)CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCC(=CC1)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C17H24N6O2/c1-17(2,3)23-10-13(9-19-23)12-5-7-22(8-6-12)11-14-20-15(21-25-14)16(24)18-4/h5,9-10H,6-8,11H2,1-4H3,(H,18,24)
• InChIKey: NXQQRILOFCBSEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(1-tert-butyl-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-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[4-(1-tert-butyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.71125966
• LogD (pH = 7.4): 1.1634357
• Log P: 1.1737094
• 摩尔折射率: 108.3704 cm^3
• 极化性: 35.530624 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.68
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5