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

• ChemBase编号: 547950
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: n12c(cc(nc1ccn2)CC)N1CCN(Cc2ccc(SC)cc2)CC1
• Canonical SMILES: CCc1cc(N2CCN(CC2)Cc2ccc(cc2)SC)n2c(n1)ccn2
• InChI: InChI=1S/C20H25N5S/c1-3-17-14-20(25-19(22-17)8-9-21-25)24-12-10-23(11-13-24)15-16-4-6-18(26-2)7-5-16/h4-9,14H,3,10-13,15H2,1-2H3
• InChIKey: JDHUAKIXGZVTFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-{[4-(methylsulfanyl)phenyl]methyl}piperazine
• IUPAC传统名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-{[4-(methylsulfanyl)phenyl]methyl}piperazine
• 别名: 5-ethyl-7-{4-[4-(methylthio)benzyl]piperazin-1-yl}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): 2.0945618
• LogD (pH = 7.4): 3.633168
• Log P: 3.8820233
• 摩尔折射率: 120.0955 cm^3
• 极化性: 41.61296 Å^3
• 极化表面积: 36.67 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: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.76
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 5