(3S,4S)-3-[2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 777119
• 分子式: C18H20N4O4S
• 平均质量: 388.4408
• 单一同位素质量: 388.12052614
• SMILES: c1(c2n([C@@H]3CS(=O)(=O)C[C@H]3O)ccn2)c(=O)n(n(c1C)C)c1ccccc1
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1n1ccnc1c1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C18H20N4O4S/c1-12-16(18(24)22(20(12)2)13-6-4-3-5-7-13)17-19-8-9-21(17)14-10-27(25,26)11-15(14)23/h3-9,14-15,23H,10-11H2,1-2H3/t14-,15-/m1/s1
• InChIKey: SUXCJAHLWYZTHN-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-[2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imidazol-1-yl]-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: 4-{1-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-1H-imidazol-2-yl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 13.543494
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.54241246
• LogD (pH = 7.4): -0.5404262
• Log P: -0.5404005
• 摩尔折射率: 99.4321 cm^3
• 极化性: 38.869675 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.3
• LOG S: -2.23
• 极化表面积: 99.12 Å^2
• 可自由旋转的化学键: 3