3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-methyl-1H-pyrazol-4-yl}-N-phenyl-1,2,4-thiadiazol-5-amine

• ChemBase编号: 86000
• 分子式: C17H16ClN7O2S2
• 平均质量: 449.93764
• 单一同位素质量: 449.04954247
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)n1nc(C)c(c1)c1nsc(n1)Nc1ccccc1
• Canonical SMILES: Cc1nn(cc1c1nsc(n1)Nc1ccccc1)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C17H16ClN7O2S2/c1-10-13(16-20-17(28-23-16)19-12-7-5-4-6-8-12)9-25(22-10)29(26,27)14-11(2)21-24(3)15(14)18/h4-9H,1-3H3,(H,19,20,23)
• InChIKey: GBTVKWNMMVLQHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-methyl-1H-pyrazol-4-yl}-N-phenyl-1,2,4-thiadiazol-5-amine
• IUPAC传统名: 3-[1-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-3-methylpyrazol-4-yl]-N-phenyl-1,2,4-thiadiazol-5-amine
• 别名: N5-phenyl-3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulphonyl]-3-methyl-1H-pyrazol-4-yl}-1,2,4-thiadiazol-5-amine

登记号

• MDL号: MFCD00107553
• PubChem SID: 162073116
• PubChem CID: 2797065

理论计算性质

• Acid pKa: 10.062032
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.9258366
• LogD (pH = 7.4): 2.9249616
• Log P: 2.92588
• 摩尔折射率: 134.0503 cm^3
• 极化性: 42.9589 Å^3
• 极化表面积: 107.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true