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

• ChemBase编号: 652640
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCN1CCN(CC1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN1CCN(CC1)CCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N5O3/c1-24-8-10-25(11-9-24)6-5-20(27)26-7-4-17-16(13-26)21(23-22-17)15-2-3-18-19(12-15)29-14-28-18/h2-3,12H,4-11,13-14H2,1H3,(H,22,23)
• InChIKey: MPFWLKFVSNCZCA-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]-3-(4-methylpiperazin-1-yl)propan-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]-3-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[3-(4-methylpiperazin-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin

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): -2.1154923
• LogD (pH = 7.4): -0.37437257
• Log P: 0.80884904
• 摩尔折射率: 110.5664 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.49
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4