N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 825181
• 分子式: C16H16ClFN4S
• 平均质量: 350.8414432
• 单一同位素质量: 350.07682343
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1c(F)cccc1Cl)C1CC1
• Canonical SMILES: Fc1cccc(c1CN(c1nc2c(s1)c(nn2C)C)C1CC1)Cl
• InChI: InChI=1S/C16H16ClFN4S/c1-9-14-15(21(2)20-9)19-16(23-14)22(10-6-7-10)8-11-12(17)4-3-5-13(11)18/h3-5,10H,6-8H2,1-2H3
• InChIKey: GNUYVCBDXRWGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.412706
• LogD (pH = 7.4): 4.4127917
• Log P: 4.412793
• 摩尔折射率: 101.5726 cm^3
• 极化性: 34.24742 Å^3
• 极化表面积: 33.95 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: 2
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.73
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4