3-(1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazol-3-yl}-N-methylformamido)-N-methylpropanamide

• ChemBase编号: 396042
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H20N4O5/c1-18-16(22)5-6-21(2)17(23)13-7-11(19-20-13)9-24-12-3-4-14-15(8-12)26-10-25-14/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: IPVNKWHUUWHFAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazol-3-yl}-N-methylformamido)-N-methylpropanamide
• IUPAC传统名: 3-(1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazol-3-yl}-N-methylformamido)-N-methylpropanamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[3-(methylamino)-3-oxopropyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.087975
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2030263
• LogD (pH = 7.4): 0.20217031
• Log P: 0.2030385
• 摩尔折射率: 92.4683 cm^3
• 极化性: 35.082592 Å^3
• 极化表面积: 105.78 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: 2
• Log P: -1.19
• LOG S: -2.12
• 极化表面积: 105.78 Å^2
• 可自由旋转的化学键: 7