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

• ChemBase编号: 699388
• 分子式: C16H22N6S
• 平均质量: 330.45108
• 单一同位素质量: 330.16266573
• SMILES: c12nc(sc1c(nn2C)C)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C16H22N6S/c1-12-14-15(20(2)19-12)18-16(23-14)22-10-4-3-6-13(22)7-11-21-9-5-8-17-21/h5,8-9,13H,3-4,6-7,10-11H2,1-2H3
• InChIKey: KQUWRNIYANWAOO-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-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1,3-dimethyl-5-{2-[2-(1H-pyrazol-1-yl)ethyl]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): 2.6754549
• LogD (pH = 7.4): 2.6756797
• Log P: 2.6756825
• 摩尔折射率: 114.3976 cm^3
• 极化性: 34.919647 Å^3
• 极化表面积: 51.77 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: 2.1
• LOG S: -3.4
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4