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

• ChemBase编号: 331153
• 分子式: C16H25N5S
• 平均质量: 319.4682
• 单一同位素质量: 319.18306683
• SMILES: c12nc(sc1c(nn2C)C)N1C(CN2CCCC2)CCCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCCCC1CN1CCCC1)C
• InChI: InChI=1S/C16H25N5S/c1-12-14-15(19(2)18-12)17-16(22-14)21-10-4-3-7-13(21)11-20-8-5-6-9-20/h13H,3-11H2,1-2H3
• InChIKey: GCTMFDOJCGPDOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(pyrrolidin-1-ylmethyl)piperidine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(pyrrolidin-1-ylmethyl)piperidine
• 别名: 1,3-dimethyl-5-[2-(pyrrolidin-1-ylmethyl)piperidin-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): -0.47720587
• LogD (pH = 7.4): 1.0141509
• Log P: 2.8105838
• 摩尔折射率: 102.0999 cm^3
• 极化性: 34.90799 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.52
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3