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

• ChemBase编号: 535446
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(C(=O)N2CCN(c3nc(nc4c3CCC4)c3ccccc3)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H24N6O/c1-15-14-19(26-25-15)22(29)28-12-10-27(11-13-28)21-17-8-5-9-18(17)23-20(24-21)16-6-3-2-4-7-16/h2-4,6-7,14H,5,8-13H2,1H3,(H,25,26)
• InChIKey: VLATZJZULXZJCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1H-pyrazole-5-carbonyl)-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-(5-methyl-2H-pyrazole-3-carbonyl)-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• 别名: 4-{4-[(3-methyl-1H-pyrazol-5-yl)carbonyl]piperazin-1-yl}-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• Acid pKa: 9.845427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.976531
• LogD (pH = 7.4): 3.350233
• Log P: 3.3594556
• 摩尔折射率: 124.4811 cm^3
• 极化性: 42.22805 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.06
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3