4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 447220
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: c12nc(sc1c(nn2C)C)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCCOC(C1)Cn1cccn1)C
• InChI: InChI=1S/C15H20N6OS/c1-11-13-14(19(2)18-11)17-15(23-13)20-6-4-8-22-12(9-20)10-21-7-3-5-16-21/h3,5,7,12H,4,6,8-10H2,1-2H3
• InChIKey: XYOQKIJSCRXGLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 1,3-dimethyl-5-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6065946
• LogD (pH = 7.4): 1.6068132
• Log P: 1.606816
• 摩尔折射率: 111.3301 cm^3
• 极化性: 33.80255 Å^3
• 极化表面积: 61.0 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: 0.89
• LOG S: -2.38
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 3