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

• ChemBase编号: 390753
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1nc(on1)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1noc(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H19N5O4/c1-3-4-12-8-13(23(2)21-12)17(24)19-9-16-20-18(27-22-16)11-5-6-14-15(7-11)26-10-25-14/h5-8H,3-4,9-10H2,1-2H3,(H,19,24)
• InChIKey: ZMGHZCXXPQVCAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.030056
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2297606
• LogD (pH = 7.4): 2.229851
• Log P: 2.2298522
• 摩尔折射率: 118.2413 cm^3
• 极化性: 36.54713 Å^3
• 极化表面积: 104.3 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: 7
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.11
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 6