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

• ChemBase编号: 717365
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N(CCN1CCCCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)CCN1CCCCC1
• InChI: InChI=1S/C20H26N4O4/c1-23(9-10-24-7-3-2-4-8-24)20(25)17-11-15(21-22-17)13-26-16-5-6-18-19(12-16)28-14-27-18/h5-6,11-12H,2-4,7-10,13-14H2,1H3,(H,21,22)
• InChIKey: CWIHLPKMXOEDTP-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-[2-(piperidin-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[2-(piperidin-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[2-(1-piperidinyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.092579
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6873988
• LogD (pH = 7.4): 1.085849
• Log P: 1.8446891
• 摩尔折射率: 105.1265 cm^3
• 极化性: 40.115753 Å^3
• 极化表面积: 79.92 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: 1
• Log P: 2.51
• LOG S: -2.23
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 7