5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 397544
• 分子式: C18H21N3O6
• 平均质量: 375.37584
• 单一同位素质量: 375.14303541
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)CC)n[nH]c(c1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C18H21N3O6/c1-2-21(14-8-24-9-15(14)22)18(23)13-5-11(19-20-13)7-25-12-3-4-16-17(6-12)27-10-26-16/h3-6,14-15,22H,2,7-10H2,1H3,(H,19,20)/t14-,15-/m0/s1
• InChIKey: DGDCGFYHVIQLJP-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.074672
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6390361
• LogD (pH = 7.4): 0.6381535
• Log P: 0.63904864
• 摩尔折射率: 94.4212 cm^3
• 极化性: 36.318108 Å^3
• 极化表面积: 106.14 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: 7
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.73
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 6