1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4,4-difluoropiperidine

• ChemBase编号: 749223
• 分子式: C11H14F2N4S
• 平均质量: 272.3174664
• 单一同位素质量: 272.09072391
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(CC1)(F)F
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)(F)F)C
• InChI: InChI=1S/C11H14F2N4S/c1-7-8-9(16(2)15-7)14-10(18-8)17-5-3-11(12,13)4-6-17/h3-6H2,1-2H3
• InChIKey: JAZIKRFIDUQFAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.545638
• LogD (pH = 7.4): 2.5457315
• Log P: 2.5457327
• 摩尔折射率: 76.3302 cm^3
• 极化性: 24.48294 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.33
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 1