N-(2H-1,3-benzodioxol-5-ylmethyl)-N,5-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 548192
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: c1(n[nH]c(c1)C)C(=O)N(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H15N3O3/c1-9-5-11(16-15-9)14(18)17(2)7-10-3-4-12-13(6-10)20-8-19-12/h3-6H,7-8H2,1-2H3,(H,15,16)
• InChIKey: XFZNEDWJDKFJEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N,5-dimethyl-1H-pyrazole-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.899268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5085335
• LogD (pH = 7.4): 1.5084062
• Log P: 1.5085405
• 摩尔折射率: 73.7744 cm^3
• 极化性: 27.52054 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.39
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3