5-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-indole

• ChemBase编号: 735263
• 分子式: C28H30N6O2
• 平均质量: 482.5768
• 单一同位素质量: 482.24302423
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)c1cc2c([nH]cc2)cc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1ccc2c(c1)cc[nH]2)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C28H30N6O2/c1-2-34-25-11-13-33(27(35)21-8-9-24-20(18-21)10-12-29-24)19-23(25)26(30-34)28(36)32-16-14-31(15-17-32)22-6-4-3-5-7-22/h3-10,12,18,29H,2,11,13-17,19H2,1H3
• InChIKey: QBTWIZDYVKQEIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-indole
• IUPAC传统名: 5-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-indole
• 别名: 1-ethyl-5-(1H-indol-5-ylcarbonyl)-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: 15.914284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0287814
• LogD (pH = 7.4): 3.0323663
• Log P: 3.032412
• 摩尔折射率: 152.6268 cm^3
• 极化性: 53.372993 Å^3
• 极化表面积: 77.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -7.13
• 极化表面积: 77.47 Å^2
• 可自由旋转的化学键: 3