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

• ChemBase编号: 333053
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: c12nc(sc1c(nn2C)C)N1C(c2onc(c2)C)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C14H17N5OS/c1-8-7-11(20-17-8)10-5-4-6-19(10)14-15-13-12(21-14)9(2)16-18(13)3/h7,10H,4-6H2,1-3H3
• InChIKey: YQRMWEQPAHDCFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-2-yl)-3-methyl-1,2-oxazole
• IUPAC传统名: 5-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-2-yl)-3-methyl-1,2-oxazole
• 别名: 1,3-dimethyl-5-[2-(3-methylisoxazol-5-yl)pyrrolidin-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): 2.0818737
• LogD (pH = 7.4): 2.0819619
• Log P: 2.081963
• 摩尔折射率: 92.4624 cm^3
• 极化性: 30.446445 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: 1.22
• LOG S: -2.46
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 2