1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperazine

• ChemBase编号: 755341
• 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(Cc2cc(n3nccc3)ccc2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc2CCCc2c(n1)N1CCN(CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C27H28N6/c1-2-8-22(9-3-1)26-29-25-12-5-11-24(25)27(30-26)32-17-15-31(16-18-32)20-21-7-4-10-23(19-21)33-14-6-13-28-33/h1-4,6-10,13-14,19H,5,11-12,15-18,20H2
• InChIKey: FITDVLKSEAQBJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperazine
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-{[3-(pyrazol-1-yl)phenyl]methyl}piperazine
• 别名: 2-phenyl-4-{4-[3-(1H-pyrazol-1-yl)benzyl]-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): 3.1763258
• LogD (pH = 7.4): 5.1567683
• Log P: 5.6533976
• 摩尔折射率: 144.3573 cm^3
• 极化性: 51.31617 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: -6.25
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5