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

• ChemBase编号: 341271
• 分子式: C29H33N5O2
• 平均质量: 483.60462
• 单一同位素质量: 483.26342532
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)C1(CC1)c1ccccc1)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)C1(CC1)c1ccccc1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C29H33N5O2/c1-2-34-25-13-16-33(28(36)29(14-15-29)22-9-5-3-6-10-22)21-24(25)26(30-34)27(35)32-19-17-31(18-20-32)23-11-7-4-8-12-23/h3-12H,2,13-21H2,1H3
• InChIKey: MVGJAESRHJSALR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-(1-phenylcyclopropanecarbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[1-ethyl-5-(1-phenylcyclopropanecarbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 1-ethyl-5-[(1-phenylcyclopropyl)carbonyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5454595
• LogD (pH = 7.4): 3.5490441
• Log P: 3.5490901
• 摩尔折射率: 152.865 cm^3
• 极化性: 53.18205 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -6.17
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4