N-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 576193
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1noc(c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1onc(c1)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H17N5O2S/c1-10-15-16(22(2)20-10)19-17(25-15)18-9-12-8-14(24-21-12)11-5-4-6-13(7-11)23-3/h4-8H,9H2,1-3H3,(H,18,19)
• InChIKey: JUCGYYYTIWREJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.42536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4202871
• LogD (pH = 7.4): 2.4207819
• Log P: 2.4207885
• 摩尔折射率: 107.5021 cm^3
• 极化性: 37.316193 Å^3
• 极化表面积: 78.0 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: 2.48
• LOG S: -3.91
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5