methyl 2-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetate

• ChemBase编号: 621861
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(c2c(n(n1)CC)CCN(C2)CC(=O)OC)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: COC(=O)CN1CCc2c(C1)c(nn2CC)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H29N5O3/c1-3-27-19-9-10-24(16-20(28)30-2)15-18(19)21(23-27)22(29)26-13-11-25(12-14-26)17-7-5-4-6-8-17/h4-8H,3,9-16H2,1-2H3
• InChIKey: XPAPXFAYIUAHNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetate
• IUPAC传统名: methyl 2-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetate
• 别名: methyl {1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3784063
• LogD (pH = 7.4): 1.4750869
• Log P: 1.4764587
• 摩尔折射率: 127.4523 cm^3
• 极化性: 43.503677 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.05
• LOG S: -3.33
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4