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

• ChemBase编号: 765237
• 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(Cc2cn(nc2)CC)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C23H28N6/c1-2-29-17-18(15-24-29)16-27-11-13-28(14-12-27)23-20-9-6-10-21(20)25-22(26-23)19-7-4-3-5-8-19/h3-5,7-8,15,17H,2,6,9-14,16H2,1H3
• InChIKey: MDLBGHOFYDNOIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• 别名: 4-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}-2-phenyl-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): 2.598424
• LogD (pH = 7.4): 4.2077456
• Log P: 4.3516054
• 摩尔折射率: 139.6476 cm^3
• 极化性: 44.607807 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.86
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4