1-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4,5-dihydro-1H-imidazol-2-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 81264
• 分子式: C13H17ClN6O2S
• 平均质量: 356.83108
• 单一同位素质量: 356.08222249
• SMILES: S(=O)(=O)(N1C(=NCC1)n1nc(C)cc1C)c1c(n(C)nc1C)Cl
• Canonical SMILES: Cc1cc(n(n1)C1=NCCN1S(=O)(=O)c1c(C)nn(c1Cl)C)C
• InChI: InChI=1S/C13H17ClN6O2S/c1-8-7-9(2)20(16-8)13-15-5-6-19(13)23(21,22)11-10(3)17-18(4)12(11)14/h7H,5-6H2,1-4H3
• InChIKey: ZYWYSMAAYQQOMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4,5-dihydro-1H-imidazol-2-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-[1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-ylsulfonyl)-4,5-dihydroimidazol-2-yl]-3,5-dimethylpyrazole
• 别名: 5-chloro-4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4,5-dihydro-1H-imidazol-1-yl]sulphonyl}-1,3-dimethyl-1H-pyrazole

登记号

• MDL号: MFCD01566233
• PubChem SID: 162068383
• PubChem CID: 2777136

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.41444212
• LogD (pH = 7.4): 0.4170721
• Log P: 0.41710567
• 摩尔折射率: 109.5467 cm^3
• 极化性: 33.487705 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true