1-cyclopentyl-4-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-one

• ChemBase编号: 830625
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n12c(cc(nc1cc(n2)C)c1ccccc1)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)c1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-16-13-20-23-19(17-7-3-2-4-8-17)14-21(27(20)24-16)25-11-12-26(22(28)15-25)18-9-5-6-10-18/h2-4,7-8,13-14,18H,5-6,9-12,15H2,1H3
• InChIKey: SXVSANIGLMPSHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-one
• 别名: 1-cyclopentyl-4-(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.484716
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3160071
• LogD (pH = 7.4): 3.3163192
• Log P: 3.316323
• 摩尔折射率: 118.9556 cm^3
• 极化性: 42.56495 Å^3
• 极化表面积: 53.74 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.38
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3