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

• ChemBase编号: 479840
• 分子式: C21H19N3O5
• 平均质量: 393.39266
• 单一同位素质量: 393.13247072
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(=O)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19N3O5/c1-13(25)15-3-2-4-17(8-15)27-11-16-9-18(24-23-16)21(26)22-10-14-5-6-19-20(7-14)29-12-28-19/h2-9H,10-12H2,1H3,(H,22,26)(H,23,24)
• InChIKey: RFOGWVQEFVGITH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.108661
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.129648
• LogD (pH = 7.4): 2.121549
• Log P: 2.1297536
• 摩尔折射率: 105.0841 cm^3
• 极化性: 39.76381 Å^3
• 极化表面积: 102.54 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: 6
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.97
• 极化表面积: 102.54 Å^2
• 可自由旋转的化学键: 7