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

• ChemBase编号: 419593
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NCC1(CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)(C)CNC(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O4/c1-19(5-6-23(2)11-19)10-20-18(24)15-7-13(21-22-15)9-25-14-3-4-16-17(8-14)27-12-26-16/h3-4,7-8H,5-6,9-12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: QRPARJCSEKDSHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.134215
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6617025
• LogD (pH = 7.4): 0.013411361
• Log P: 1.0447165
• 摩尔折射率: 99.9809 cm^3
• 极化性: 38.28155 Å^3
• 极化表面积: 88.71 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: 0.83
• LOG S: -2.62
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 6