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

• ChemBase编号: 712563
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: c12nc(sc1c(nn2C)C)N1CC(OCCC1)CN1CCCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCCOC(C1)CN1CCCC1)C
• InChI: InChI=1S/C16H25N5OS/c1-12-14-15(19(2)18-12)17-16(23-14)21-8-5-9-22-13(11-21)10-20-6-3-4-7-20/h13H,3-11H2,1-2H3
• InChIKey: CJJJAUSQVPXUCH-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-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 1,3-dimethyl-5-[2-(pyrrolidin-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): -0.8570591
• LogD (pH = 7.4): 0.91695786
• Log P: 1.8016771
• 摩尔折射率: 103.8978 cm^3
• 极化性: 35.614746 Å^3
• 极化表面积: 46.42 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: 1.48
• LOG S: -1.9
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 3