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

• ChemBase编号: 564821
• 分子式: C17H17N5O5
• 平均质量: 371.34738
• 单一同位素质量: 371.12296867
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N(Cc1nc(on1)C)C
• Canonical SMILES: Cc1onc(n1)CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H17N5O5/c1-10-18-16(21-27-10)7-22(2)17(23)13-5-11(19-20-13)8-24-12-3-4-14-15(6-12)26-9-25-14/h3-6H,7-9H2,1-2H3,(H,19,20)
• InChIKey: QGFAWTDLVPZKJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.079229
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2334334
• LogD (pH = 7.4): 1.2325631
• Log P: 1.2334456
• 摩尔折射率: 94.1455 cm^3
• 极化性: 34.876522 Å^3
• 极化表面积: 115.6 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: 8
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.76
• 极化表面积: 115.6 Å^2
• 可自由旋转的化学键: 6