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

• ChemBase编号: 343879
• 分子式: C18H19N5S
• 平均质量: 337.44196
• 单一同位素质量: 337.13611663
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)C1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C18H19N5S/c1-12-16-17(22(2)21-12)20-18(24-16)23-8-6-14(7-9-23)15-5-3-4-13(10-15)11-19/h3-5,10,14H,6-9H2,1-2H3
• InChIKey: CULMKOVKHRBBQK-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)benzonitrile
• IUPAC传统名: 3-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)benzonitrile
• 别名: 3-[1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidin-4-yl]benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.603199
• LogD (pH = 7.4): 3.603293
• Log P: 3.6032941
• 摩尔折射率: 107.2348 cm^3
• 极化性: 36.247684 Å^3
• 极化表面积: 57.74 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: 2.88
• LOG S: -4.38
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 2