1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 693959
• 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(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)c1sc2c(n1)n(nc2C)C)c1ccccc1
• InChI: InChI=1S/C18H19N5S/c1-13-15-16(22(2)21-13)20-17(24-15)23-10-8-18(12-19,9-11-23)14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3
• InChIKey: OHKBKCOUFSFOGB-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-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-phenylpiperidine-4-carbonitrile
• 别名: 1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2967916
• LogD (pH = 7.4): 3.2968853
• Log P: 3.2968864
• 摩尔折射率: 106.6848 cm^3
• 极化性: 36.1766 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: 2.53
• LOG S: -4.09
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 2