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

• ChemBase编号: 689082
• 分子式: C13H19N5O3
• 平均质量: 293.32166
• 单一同位素质量: 293.14878949
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)CNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C13H19N5O3/c1-9(2)18-8-10(6-15-18)13(19)14-7-12-16-11(17-21-12)4-5-20-3/h6,8-9H,4-5,7H2,1-3H3,(H,14,19)
• InChIKey: MHFVNTGOKQMLSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.951491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27532652
• LogD (pH = 7.4): 0.27533743
• Log P: 0.27533868
• 摩尔折射率: 88.4368 cm^3
• 极化性: 28.229103 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.49
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7