1-[1-(4-methanesulfonylphenyl)ethyl]-2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazole

• ChemBase编号: 545357
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: n1(c(c2oc(c3n[nH]cc3)cc2)ncc1)C(c1ccc(S(=O)(=O)C)cc1)C
• Canonical SMILES: CC(n1ccnc1c1ccc(o1)c1cc[nH]n1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H18N4O3S/c1-13(14-3-5-15(6-4-14)27(2,24)25)23-12-11-20-19(23)18-8-7-17(26-18)16-9-10-21-22-16/h3-13H,1-2H3,(H,21,22)
• InChIKey: IMXIVAUYSSVVOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methanesulfonylphenyl)ethyl]-2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazole
• IUPAC传统名: 1-[1-(4-methanesulfonylphenyl)ethyl]-2-[5-(1H-pyrazol-3-yl)furan-2-yl]imidazole
• 别名: 3-[5-(1-{1-[4-(methylsulfonyl)phenyl]ethyl}-1H-imidazol-2-yl)-2-furyl]-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 13.105967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3257802
• LogD (pH = 7.4): 2.401018
• Log P: 2.4020863
• 摩尔折射率: 112.7661 cm^3
• 极化性: 41.228287 Å^3
• 极化表面积: 93.78 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: 0.85
• LOG S: -2.71
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 5