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

• ChemBase编号: 367885
• 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(C2)C(=O)Cc1cc(OC)ccc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCc2c(C1)c(nn2CC)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C28H33N5O3/c1-3-33-25-12-13-32(26(34)19-21-8-7-11-23(18-21)36-2)20-24(25)27(29-33)28(35)31-16-14-30(15-17-31)22-9-5-4-6-10-22/h4-11,18H,3,12-17,19-20H2,1-2H3
• InChIKey: LZVVQPNOWSUPKJ-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-(3-methoxyphenyl)ethan-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-(3-methoxyphenyl)ethanone
• 别名: 1-ethyl-5-[(3-methoxyphenyl)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): 2.7525136
• LogD (pH = 7.4): 2.7560983
• Log P: 2.7561443
• 摩尔折射率: 152.0549 cm^3
• 极化性: 52.74984 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: 3.03
• LOG S: -5.59
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4