4-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-3-methylpiperazin-2-one

• ChemBase编号: 405191
• 分子式: C17H18N4O5
• 平均质量: 358.34862
• 单一同位素质量: 358.1277197
• SMILES: c1(C(=O)N2C(C(=O)NCC2)C)n[nH]c(c1)COc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NCCN(C1C)C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H18N4O5/c1-10-16(22)18-4-5-21(10)17(23)13-6-11(19-20-13)8-24-12-2-3-14-15(7-12)26-9-25-14/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,22)(H,19,20)
• InChIKey: YAOBCRFIMOVFEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-3-methylpiperazin-2-one
• IUPAC传统名: 4-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-3-methylpiperazin-2-one
• 别名: 4-({5-[(1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazol-3-yl}carbonyl)-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.067993
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3632524
• LogD (pH = 7.4): 0.3623561
• Log P: 0.36326507
• 摩尔折射率: 90.2938 cm^3
• 极化性: 34.373287 Å^3
• 极化表面积: 105.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.86
• LOG S: -1.53
• 极化表面积: 105.78 Å^2
• 可自由旋转的化学键: 4