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

• ChemBase编号: 662829
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(c2c(n(n1)CC)CCN(C2)CCC(=O)OC)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: COC(=O)CCN1CCc2c(C1)c(nn2CC)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H31N5O3/c1-3-28-20-9-11-25(12-10-21(29)31-2)17-19(20)22(24-28)23(30)27-15-13-26(14-16-27)18-7-5-4-6-8-18/h4-8H,3,9-17H2,1-2H3
• InChIKey: DUSOPWFOESMZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
• IUPAC传统名: methyl 3-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
• 别名: methyl 3-{1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22031859
• LogD (pH = 7.4): 1.5736852
• Log P: 1.7134714
• 摩尔折射率: 132.1517 cm^3
• 极化性: 45.34082 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.1
• LOG S: -3.98
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5