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

• ChemBase编号: 730569
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c12nc(sc1c(nn2C)C)N1C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: CC(c1onc(c1)C1CCCN1c1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C16H21N5OS/c1-9(2)13-8-11(19-22-13)12-6-5-7-21(12)16-17-15-14(23-16)10(3)18-20(15)4/h8-9,12H,5-7H2,1-4H3
• InChIKey: WYPIAWZPLQHRNQ-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}pyrrolidin-2-yl)-5-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 3-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-2-yl)-5-isopropyl-1,2-oxazole
• 别名: 5-[2-(5-isopropylisoxazol-3-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): 3.351223
• LogD (pH = 7.4): 3.3513083
• Log P: 3.3513093
• 摩尔折射率: 101.6916 cm^3
• 极化性: 34.113388 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.41
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 3