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

• ChemBase编号: 554156
• 分子式: C23H28N6
• 平均质量: 388.50862
• 单一同位素质量: 388.23754493
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(CC1)CCCn1nccc1
• Canonical SMILES: c1ccc(cc1)c1nc(N2CCN(CC2)CCCn2cccn2)c2c(n1)CCC2
• InChI: InChI=1S/C23H28N6/c1-2-7-19(8-3-1)22-25-21-10-4-9-20(21)23(26-22)28-17-15-27(16-18-28)12-6-14-29-13-5-11-24-29/h1-3,5,7-8,11,13H,4,6,9-10,12,14-18H2
• InChIKey: STHQRRCVQLLORO-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)propyl]piperazine
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[3-(pyrazol-1-yl)propyl]piperazine
• 别名: 2-phenyl-4-{4-[3-(1H-pyrazol-1-yl)propyl]-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): 1.2252375
• LogD (pH = 7.4): 3.2804358
• Log P: 4.1437635
• 摩尔折射率: 139.2408 cm^3
• 极化性: 44.612057 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.91
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6