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

• ChemBase编号: 499417
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O4/c1-2-12-9-22(6-5-19-12)18(23)15-7-13(20-21-15)10-24-14-3-4-16-17(8-14)26-11-25-16/h3-4,7-8,12,19H,2,5-6,9-11H2,1H3,(H,20,21)
• InChIKey: BIZUEQDGMJERSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.085043
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9853321
• LogD (pH = 7.4): 0.74781805
• Log P: 1.474478
• 摩尔折射率: 94.6636 cm^3
• 极化性: 36.448334 Å^3
• 极化表面积: 88.71 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: 2
• Log P: 0.21
• LOG S: -3.3
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 5