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

• ChemBase编号: 585448
• 分子式: C18H18N4O5
• 平均质量: 370.35932
• 单一同位素质量: 370.1277197
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)n[nH]c(c1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C(c1nocc1)C
• InChI: InChI=1S/C18H18N4O5/c1-11(14-5-6-27-21-14)22(2)18(23)15-7-12(19-20-15)9-24-13-3-4-16-17(8-13)26-10-25-16/h3-8,11H,9-10H2,1-2H3,(H,19,20)
• InChIKey: WSYVXSVHCPJTSX-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-[1-(1,2-oxazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-[1-(3-isoxazolyl)ethyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 极化性: 35.76969 Å^3
• 极化表面积: 102.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.076901
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8105512
• LogD (pH = 7.4): 1.8096731
• Log P: 1.8105637
• 摩尔折射率: 94.9917 cm^3

Provided by Chembridge

• 极化表面积: 102.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 1.15
• LOG S: -3.01