methyl 3-[3-(3-oxopiperazine-1-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate

• ChemBase编号: 517353
• 分子式: C24H31N5O4
• 平均质量: 453.53404
• 单一同位素质量: 453.2376045
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)CCC(=O)OC)C(=O)N1CC(=O)NCC1
• Canonical SMILES: COC(=O)CCN1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C24H31N5O4/c1-33-22(31)10-14-27-13-9-20-19(16-27)23(24(32)28-15-11-25-21(30)17-28)26-29(20)12-5-8-18-6-3-2-4-7-18/h2-4,6-7H,5,8-17H2,1H3,(H,25,30)
• InChIKey: DACUPWMPIMGJEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(3-oxopiperazine-1-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
• IUPAC传统名: methyl 3-[3-(3-oxopiperazine-1-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
• 别名: methyl 3-[3-[(3-oxo-1-piperazinyl)carbonyl]-1-(3-phenylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]propanoate

理论计算性质

JChem

• Acid pKa: 13.727002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.68987775
• LogD (pH = 7.4): 0.65967196
• Log P: 0.79931843
• 摩尔折射率: 135.6576 cm^3
• 极化性: 47.197994 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.97
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 8