4-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 438493
• 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(c2c(onc2C)C)CCC1
• Canonical SMILES: Cc1onc(c1C1CCCN1c1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C15H19N5OS/c1-8-12(10(3)21-18-8)11-6-5-7-20(11)15-16-14-13(22-15)9(2)17-19(14)4/h11H,5-7H2,1-4H3
• InChIKey: NQAXVCYRVHTXCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole
• 别名: 5-[2-(3,5-dimethylisoxazol-4-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): 2.3613958
• LogD (pH = 7.4): 2.3615217
• Log P: 2.3615232
• 摩尔折射率: 97.7346 cm^3
• 极化性: 32.203045 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: 1.68
• LOG S: -2.95
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 2