1-{1-ethyl-5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-phenylpiperazine

• ChemBase编号: 487360
• 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)[C@H]1[C@@H](C1)c1ccccc1)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)[C@@H]1C[C@H]1c1ccccc1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C29H33N5O2/c1-2-34-26-13-14-33(28(35)24-19-23(24)21-9-5-3-6-10-21)20-25(26)27(30-34)29(36)32-17-15-31(16-18-32)22-11-7-4-8-12-22/h3-12,23-24H,2,13-20H2,1H3/t23-,24+/m0/s1
• InChIKey: RFXSENFZVODCKF-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-ethyl-5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-phenylpiperazine
• IUPAC传统名: 1-{1-ethyl-5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-phenylpiperazine
• 别名: 1-ethyl-5-{[(1R*,2R*)-2-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): 3.2764642
• LogD (pH = 7.4): 3.280049
• Log P: 3.2800949
• 摩尔折射率: 152.9126 cm^3
• 极化性: 53.18369 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: 1.28
• LOG S: -6.68
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4