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

• ChemBase编号: 531791
• 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)NCCOc1nonc1C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCCOc1nonc1C
• InChI: InChI=1S/C12H17N5O3/c1-8(2)17-7-10(6-14-17)11(18)13-4-5-19-12-9(3)15-20-16-12/h6-8H,4-5H2,1-3H3,(H,13,18)
• InChIKey: ZMQACDDXFSKXDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.386399
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2075156
• LogD (pH = 7.4): 0.20752725
• Log P: 0.2075278
• 摩尔折射率: 83.9317 cm^3
• 极化性: 26.401867 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: 0.49
• LOG S: -1.66
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6