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

• ChemBase编号: 393213
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c12nc(sc1c(nn2C)C)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1)C1CCCN(C1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C18H20N4OS/c1-12-16-17(21(2)20-12)19-18(24-16)22-10-6-9-14(11-22)15(23)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3
• InChIKey: SAWNURHJRWLKSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzoyl-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidine
• IUPAC传统名: 3-benzoyl-1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidine
• 别名: [1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidin-3-yl](phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.25696
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.459189
• LogD (pH = 7.4): 3.459265
• Log P: 3.459266
• 摩尔折射率: 106.7726 cm^3
• 极化性: 36.391182 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.09
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3