4-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 747763
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n2c(nc(c1)COC)ccn2)N1CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: COCc1cc(N2CCN(C(=O)C2)Cc2cccc(c2)C)n2c(n1)ccn2
• InChI: InChI=1S/C20H23N5O2/c1-15-4-3-5-16(10-15)12-24-9-8-23(13-20(24)26)19-11-17(14-27-2)22-18-6-7-21-25(18)19/h3-7,10-11H,8-9,12-14H2,1-2H3
• InChIKey: VJJRYCLCGZKZHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-(3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.471216
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9922847
• LogD (pH = 7.4): 1.992318
• Log P: 1.9923185
• 摩尔折射率: 113.8854 cm^3
• 极化性: 38.942642 Å^3
• 极化表面积: 62.97 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: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.73
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5