1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

• ChemBase编号: 462953
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: n12c(cc(nc1ccn2)CC)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: CCc1nc2ccnn2c(c1)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C17H22N6S/c1-3-14-10-17(23-16(20-14)4-5-18-23)22-8-6-21(7-9-22)11-15-12-24-13(2)19-15/h4-5,10,12H,3,6-9,11H2,1-2H3
• InChIKey: FHKKOEWPKRSISK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 5-ethyl-7-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3520032
• LogD (pH = 7.4): 2.0914998
• Log P: 2.1171355
• 摩尔折射率: 106.4635 cm^3
• 极化性: 36.267525 Å^3
• 极化表面积: 49.56 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: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.2
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 4