N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 830748
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H16N4O3/c1-21-6-2-3-14(21)12-8-13(20-19-12)17(22)18-9-11-4-5-15-16(7-11)24-10-23-15/h2-8H,9-10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: RGGNNDJDPYMPLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.372548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.876023
• LogD (pH = 7.4): 1.8716019
• Log P: 1.8760909
• 摩尔折射率: 88.2747 cm^3
• 极化性: 34.28667 Å^3
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.79
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 4