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

• ChemBase编号: 364436
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)(C)C
• InChI: InChI=1S/C17H21N3O5/c1-17(2,9-21)8-18-16(22)13-5-11(19-20-13)7-23-12-3-4-14-15(6-12)25-10-24-14/h3-6,21H,7-10H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: BVKJIXNKDYGHQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.113757
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1890614
• LogD (pH = 7.4): 1.181056
• Log P: 1.1891658
• 摩尔折射率: 89.9857 cm^3
• 极化性: 34.463123 Å^3
• 极化表面积: 105.7 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: 3
• Log P: 0.15
• LOG S: -3.17
• 极化表面积: 105.7 Å^2
• 可自由旋转的化学键: 7