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

• ChemBase编号: 659055
• 分子式: C17H18N6O4
• 平均质量: 370.36262
• 单一同位素质量: 370.13895309
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1n[nH]c(c1)COc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C17H18N6O4/c1-9(16-19-10(2)20-23-16)18-17(24)13-5-11(21-22-13)7-25-12-3-4-14-15(6-12)27-8-26-14/h3-6,9H,7-8H2,1-2H3,(H,18,24)(H,21,22)(H,19,20,23)
• InChIKey: MZFPLAWIEXKWFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.761743
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.3657669
• LogD (pH = 7.4): 1.3481367
• Log P: 1.3662875
• 摩尔折射率: 95.9881 cm^3
• 极化性: 35.643356 Å^3
• 极化表面积: 127.04 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: 3
• Log P: -0.35
• LOG S: -2.91
• 极化表面积: 127.04 Å^2
• 可自由旋转的化学键: 6