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

• ChemBase编号: 792196
• 分子式: C14H15N5S
• 平均质量: 285.3674
• 单一同位素质量: 285.10481651
• SMILES: c12nc(sc1c(nn2C)C)N1CC(C1)c1cnccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CC(C1)c1cccnc1)C
• InChI: InChI=1S/C14H15N5S/c1-9-12-13(18(2)17-9)16-14(20-12)19-7-11(8-19)10-4-3-5-15-6-10/h3-6,11H,7-8H2,1-2H3
• InChIKey: XXLJRWNYDREYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}azetidin-3-yl)pyridine
• IUPAC传统名: 3-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}azetidin-3-yl)pyridine
• 别名: 1,3-dimethyl-5-(3-pyridin-3-ylazetidin-1-yl)-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• LogD (pH = 7.4): 1.7563133
• Log P: 1.7598987
• 摩尔折射率: 89.9785 cm^3
• 极化性: 29.843224 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5523492

Provided by Chembridge

• Log P: 0.93
• LOG S: -0.78
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0