4-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 529344
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12c(nc(cc1N1CC(=O)N(Cc3ccc(cc3)C)CC1)C)cc(n2)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)c1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C20H23N5O/c1-14-4-6-17(7-5-14)12-24-9-8-23(13-20(24)26)19-11-15(2)21-18-10-16(3)22-25(18)19/h4-7,10-11H,8-9,12-13H2,1-3H3
• InChIKey: YRYZNQVOMXKSPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.47122
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2974346
• LogD (pH = 7.4): 2.2978055
• Log P: 2.2978103
• 摩尔折射率: 112.0235 cm^3
• 极化性: 38.089283 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: 2.19
• LOG S: -3.62
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3