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

• ChemBase编号: 453837
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(C(=O)N(C2CCOC2)C)n[nH]c(c1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C1COCC1
• InChI: InChI=1S/C17H19N3O5/c1-20(12-4-5-22-9-12)17(21)14-6-11(18-19-14)8-23-13-2-3-15-16(7-13)25-10-24-15/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,18,19)
• InChIKey: NEFSRCLTVQLIIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.081614
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.97252303
• LogD (pH = 7.4): 0.97165436
• Log P: 0.9725354
• 摩尔折射率: 88.5755 cm^3
• 极化性: 33.8203 Å^3
• 极化表面积: 85.91 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: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.15
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 5