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

• ChemBase编号: 710475
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1sc2c(n1)n(nc2C)C)NCCc1ccccc1
• InChI: InChI=1S/C20H25N5OS/c1-14-17-18(24(2)23-14)22-20(27-17)25-12-9-16(10-13-25)19(26)21-11-8-15-6-4-3-5-7-15/h3-7,16H,8-13H2,1-2H3,(H,21,26)
• InChIKey: GHBPVVDEWMEQRM-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}-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-N-(2-phenylethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.281713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9788918
• LogD (pH = 7.4): 2.978986
• Log P: 2.9789872
• 摩尔折射率: 119.196 cm^3
• 极化性: 41.23198 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.95
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5