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

• ChemBase编号: 855545
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(=O)N(C(C2CC2)C2CC2)C)n[nH]c(c1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C(C1CC1)C1CC1
• InChI: InChI=1S/C20H23N3O4/c1-23(19(12-2-3-12)13-4-5-13)20(24)16-8-14(21-22-16)10-25-15-6-7-17-18(9-15)27-11-26-17/h6-9,12-13,19H,2-5,10-11H2,1H3,(H,21,22)
• InChIKey: FXSNBKLHCUMFIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.08354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6922183
• LogD (pH = 7.4): 2.6913536
• Log P: 2.6922307
• 摩尔折射率: 98.5196 cm^3
• 极化性: 37.867924 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.33
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 7