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

• ChemBase编号: 778817
• 分子式: C12H17N5O3
• 平均质量: 279.29508
• 单一同位素质量: 279.13313943
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C12H17N5O3/c1-8(2)17-6-9(4-14-17)12(18)13-5-10-15-11(7-19-3)20-16-10/h4,6,8H,5,7H2,1-3H3,(H,13,18)
• InChIKey: ZGCYHFSHLPATDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.989877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.084546156
• LogD (pH = 7.4): 0.08455716
• Log P: 0.08455833
• 摩尔折射率: 83.7374 cm^3
• 极化性: 26.479189 Å^3
• 极化表面积: 95.07 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: 6
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.24
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6