{2-[(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)methyl]phenyl}methanol

• ChemBase编号: 515020
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C18H23N5OS/c1-13-16-17(21(2)20-13)19-18(25-16)23-9-7-22(8-10-23)11-14-5-3-4-6-15(14)12-24/h3-6,24H,7-12H2,1-2H3
• InChIKey: FHYNSJCJJHOWBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)methyl]phenyl}methanol
• IUPAC传统名: {2-[(4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)methyl]phenyl}methanol
• 别名: (2-{[4-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperazin-1-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53105
• LogD (pH = 7.4): 2.048241
• Log P: 2.2802517
• 摩尔折射率: 112.2062 cm^3
• 极化性: 38.47662 Å^3
• 极化表面积: 57.42 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.92
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 4