1-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 463130
• 分子式: C15H20N6S
• 平均质量: 316.4245
• 单一同位素质量: 316.14701567
• SMILES: c12nc(sc1c(nn2C)C)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1cc(n(n1)C1CCN(C1)c1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C15H20N6S/c1-9-7-10(2)21(17-9)12-5-6-20(8-12)15-16-14-13(22-15)11(3)18-19(14)4/h7,12H,5-6,8H2,1-4H3
• InChIKey: ZMLFVLZXNUFVBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-3-yl)-3,5-dimethylpyrazole
• 别名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9818611
• LogD (pH = 7.4): 1.9846869
• Log P: 1.984723
• 摩尔折射率: 110.0278 cm^3
• 极化性: 32.927273 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.1
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 2