N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 539157
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(no1)Cc1ccccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1onc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C16H16N6OS/c1-10-14-15(22(2)20-10)19-16(24-14)17-9-13-18-12(21-23-13)8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,17,19)
• InChIKey: UPMDHQDOXFASEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 12.294552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.945669
• LogD (pH = 7.4): 2.946158
• Log P: 2.9461696
• 摩尔折射率: 104.3948 cm^3
• 极化性: 34.35689 Å^3
• 极化表面积: 81.66 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: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.94
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5