1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-4-{[4-(methylsulfanyl)phenyl]methyl}piperazine

• ChemBase编号: 321845
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: n12c(cc(nc1ccn2)C)N1CCN(Cc2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCN(CC1)c1cc(C)nc2n1ncc2
• InChI: InChI=1S/C19H23N5S/c1-15-13-19(24-18(21-15)7-8-20-24)23-11-9-22(10-12-23)14-16-3-5-17(25-2)6-4-16/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: GVPDTFMNBNNCTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-4-{[4-(methylsulfanyl)phenyl]methyl}piperazine
• IUPAC传统名: 1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-4-{[4-(methylsulfanyl)phenyl]methyl}piperazine
• 别名: 5-methyl-7-{4-[4-(methylthio)benzyl]-1-piperazinyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3900971
• LogD (pH = 7.4): 2.9308527
• Log P: 3.1814876
• 摩尔折射率: 115.4686 cm^3
• 极化性: 39.769665 Å^3
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.2
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 4