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

• ChemBase编号: 775021
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NC1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)NC1CCc2c1cccc2
• InChI: InChI=1S/C21H19N3O4/c25-21(22-17-7-5-13-3-1-2-4-16(13)17)18-9-14(23-24-18)11-26-15-6-8-19-20(10-15)28-12-27-19/h1-4,6,8-10,17H,5,7,11-12H2,(H,22,25)(H,23,24)
• InChIKey: JISZORMLMGZEFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.104772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1162238
• LogD (pH = 7.4): 3.1080527
• Log P: 3.1163304
• 摩尔折射率: 102.2621 cm^3
• 极化性: 38.957222 Å^3
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.54
• LOG S: -5.46
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 5