1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 422595
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C13H20N4O2S/c1-9-10-11(16(2)15-9)14-12(20-10)17-6-3-4-13(19,8-18)5-7-17/h18-19H,3-8H2,1-2H3
• InChIKey: MVBZTWHFLXZNAK-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-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-4-(hydroxymethyl)azepan-4-ol

理论计算性质

JChem

• Acid pKa: 13.8358345
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5450026
• LogD (pH = 7.4): 0.54509634
• Log P: 0.54509765
• 摩尔折射率: 89.2784 cm^3
• 极化性: 29.88232 Å^3
• 极化表面积: 74.41 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: 4
• 质子供体: 2
• Log P: -0.06
• LOG S: -1.31
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 2