1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(thiophen-3-ylmethyl)piperazine

• ChemBase编号: 682419
• 分子式: C19H25N5S
• 平均质量: 355.5003
• 单一同位素质量: 355.18306683
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(Cc2cscc2)CC1)CC
• Canonical SMILES: CCc1cc(N2CCN(CC2)Cc2ccsc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H25N5S/c1-4-17-11-18(24-19(20-17)14(2)15(3)21-24)23-8-6-22(7-9-23)12-16-5-10-25-13-16/h5,10-11,13H,4,6-9,12H2,1-3H3
• InChIKey: NUWYKYXOJYKEEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(thiophen-3-ylmethyl)piperazine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(thiophen-3-ylmethyl)piperazine
• 别名: 5-ethyl-2,3-dimethyl-7-[4-(3-thienylmethyl)-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): 1.7001683
• LogD (pH = 7.4): 3.332338
• Log P: 3.6790397
• 摩尔折射率: 114.0751 cm^3
• 极化性: 38.89387 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: 3.49
• LOG S: -3.77
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 4