1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(5-methyl-1,2-oxazol-3-yl)piperidine

• ChemBase编号: 546345
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c12nc(sc1c(nn2C)C)N1C(c2noc(c2)C)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C15H19N5OS/c1-9-8-11(18-21-9)12-6-4-5-7-20(12)15-16-14-13(22-15)10(2)17-19(14)3/h8,12H,4-7H2,1-3H3
• InChIKey: KEMPLUAAACYFFL-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}-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• 别名: 1,3-dimethyl-5-[2-(5-methylisoxazol-3-yl)piperidin-1-yl]-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): 2.908296
• LogD (pH = 7.4): 2.9083817
• Log P: 2.908383
• 摩尔折射率: 97.297 cm^3
• 极化性: 32.280807 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 1.79
• LOG S: -3.04
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 2