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

• ChemBase编号: 727986
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NCC1COCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)NCC1COCC1
• InChI: InChI=1S/C17H19N3O5/c21-17(18-7-11-3-4-22-8-11)14-5-12(19-20-14)9-23-13-1-2-15-16(6-13)25-10-24-15/h1-2,5-6,11H,3-4,7-10H2,(H,18,21)(H,19,20)
• InChIKey: QCGVZHPWCWQVQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.114026
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8663035
• LogD (pH = 7.4): 0.858303
• Log P: 0.8664079
• 摩尔折射率: 88.6624 cm^3
• 极化性: 33.82035 Å^3
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.91
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 6