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

• ChemBase编号: 518377
• 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)COc1ccc(cc1)C)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)COc1ccc(cc1)C)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C28H33N5O3/c1-3-33-25-13-14-32(26(34)20-36-23-11-9-21(2)10-12-23)19-24(25)27(29-33)28(35)31-17-15-30(16-18-31)22-7-5-4-6-8-22/h4-12H,3,13-20H2,1-2H3
• InChIKey: WDIJZPSDSPEFPR-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-(4-methylphenoxy)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-(4-methylphenoxy)ethanone
• 别名: 1-ethyl-5-[(4-methylphenoxy)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

• Acid pKa: 16.538342
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.10617
• LogD (pH = 7.4): 3.1097548
• Log P: 3.1098006
• 摩尔折射率: 151.8731 cm^3
• 极化性: 52.676075 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: 2.06
• LOG S: -5.68
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5