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

• ChemBase编号: 559555
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)C(c1ccccc1)OC)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)C(c1ccccc1)OC)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C28H33N5O3/c1-3-33-24-14-15-32(28(35)26(36-2)21-10-6-4-7-11-21)20-23(24)25(29-33)27(34)31-18-16-30(17-19-31)22-12-8-5-9-13-22/h4-13,26H,3,14-20H2,1-2H3
• InChIKey: RMCOZXKVEVTUNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methoxy-2-phenylethan-1-one
• IUPAC传统名: 1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methoxy-2-phenylethanone
• 别名: 1-ethyl-5-[methoxy(phenyl)acetyl]-3-[(4-phenyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.838153
• LogD (pH = 7.4): 2.8417375
• Log P: 2.8417835
• 摩尔折射率: 151.6811 cm^3
• 极化性: 52.762302 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: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -5.14
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4