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

• ChemBase编号: 830503
• 分子式: C16H22N6S
• 平均质量: 330.45108
• 单一同位素质量: 330.16266573
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)CCn1cccn1)C
• InChI: InChI=1S/C16H22N6S/c1-12-14-15(20(2)19-12)18-16(23-14)21-9-4-13(5-10-21)6-11-22-8-3-7-17-22/h3,7-8,13H,4-6,9-11H2,1-2H3
• InChIKey: HDNUKWLCOVFUQV-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}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1,3-dimethyl-5-{4-[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): 2.5407355
• LogD (pH = 7.4): 2.5409641
• Log P: 2.540967
• 摩尔折射率: 114.648 cm^3
• 极化性: 34.919575 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: 1.8
• LOG S: -3.15
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4