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

• ChemBase编号: 517302
• 分子式: C28H31N7O2
• 平均质量: 497.59144
• 单一同位素质量: 497.25392327
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)Cn1nc2c(c1)cccc2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)Cn1cc2c(n1)cccc2)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C28H31N7O2/c1-2-35-25-12-13-33(26(36)20-34-18-21-8-6-7-11-24(21)29-34)19-23(25)27(30-35)28(37)32-16-14-31(15-17-32)22-9-4-3-5-10-22/h3-11,18H,2,12-17,19-20H2,1H3
• InChIKey: LYUBXXSMNAOKDW-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-(2H-indazol-2-yl)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-(indazol-2-yl)ethanone
• 别名: 1-ethyl-5-(2H-indazol-2-ylacetyl)-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): 2.5535917
• LogD (pH = 7.4): 2.5571916
• Log P: 2.5572376
• 摩尔折射率: 165.3503 cm^3
• 极化性: 54.546707 Å^3
• 极化表面积: 79.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.48
• LOG S: -5.93
• 极化表面积: 79.5 Å^2
• 可自由旋转的化学键: 4