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

• ChemBase编号: 566029
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C18H27N5OS/c1-13-16-17(21(2)20-13)19-18(25-16)23-11-7-14(8-12-23)5-6-15(24)22-9-3-4-10-22/h14H,3-12H2,1-2H3
• InChIKey: HNVPRTLAZJBYKY-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}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1,3-dimethyl-5-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)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): 2.228401
• LogD (pH = 7.4): 2.2284954
• Log P: 2.2284966
• 摩尔折射率: 111.4422 cm^3
• 极化性: 38.291008 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.37
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4