1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1,4-dimethylpiperazin-2-yl)ethan-1-one

• ChemBase编号: 463386
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c12c(n[nH]c1CCN(C(=O)CC1N(CCN(C1)C)C)C2)c1cc2c(OCO2)cc1
• Canonical SMILES: CN1CCN(C(C1)CC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H27N5O3/c1-24-7-8-25(2)15(11-24)10-20(27)26-6-5-17-16(12-26)21(23-22-17)14-3-4-18-19(9-14)29-13-28-18/h3-4,9,15H,5-8,10-13H2,1-2H3,(H,22,23)
• InChIKey: NQAFDBSVZBLFAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1,4-dimethylpiperazin-2-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1,4-dimethylpiperazin-2-yl)ethanone
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[(1,4-dimethylpiperazin-2-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.068902
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.006906
• LogD (pH = 7.4): -0.25423136
• Log P: 0.8686161
• 摩尔折射率: 110.2366 cm^3
• 极化性: 43.60091 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.48
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 3