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

• ChemBase编号: 574399
• 分子式: C17H27N5S
• 平均质量: 333.49478
• 单一同位素质量: 333.19871689
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(N2CCCCCC2)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)N1CCCCCC1)C
• InChI: InChI=1S/C17H27N5S/c1-13-15-16(20(2)19-13)18-17(23-15)22-11-7-14(8-12-22)21-9-5-3-4-6-10-21/h14H,3-12H2,1-2H3
• InChIKey: JLOVTGRQSSFENH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)azepane
• IUPAC传统名: 1-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)azepane
• 别名: 5-(4-azepan-1-ylpiperidin-1-yl)-1,3-dimethyl-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): -0.5892623
• LogD (pH = 7.4): 0.69022316
• Log P: 2.7977495
• 摩尔折射率: 106.9217 cm^3
• 极化性: 36.74805 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.24
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 2