1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine

• ChemBase编号: 577082
• 分子式: C27H28N6
• 平均质量: 436.55142
• 单一同位素质量: 436.23754493
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2cn(nc2)c2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)n1ncc(c1)CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C27H28N6/c1-3-8-22(9-4-1)26-29-25-13-7-12-24(25)27(30-26)32-16-14-31(15-17-32)19-21-18-28-33(20-21)23-10-5-2-6-11-23/h1-6,8-11,18,20H,7,12-17,19H2
• InChIKey: SBZMSJZFSVVHRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[(1-phenylpyrazol-4-yl)methyl]piperazine
• 别名: 2-phenyl-4-{4-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8356724
• LogD (pH = 7.4): 5.4905486
• Log P: 5.6533976
• 摩尔折射率: 144.3573 cm^3
• 极化性: 51.316463 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.77
• LOG S: -6.32
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5