5-(1-methanesulfonylpyrrolidin-2-yl)-1-(3-methylphenyl)-3-phenyl-1H-1,2,4-triazole

• ChemBase编号: 750012
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(nc(nn1c1cc(ccc1)C)c1ccccc1)C1N(S(=O)(=O)C)CCC1
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1C1CCCN1S(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C20H22N4O2S/c1-15-8-6-11-17(14-15)24-20(18-12-7-13-23(18)27(2,25)26)21-19(22-24)16-9-4-3-5-10-16/h3-6,8-11,14,18H,7,12-13H2,1-2H3
• InChIKey: PVDGTWJQDPOTQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-methanesulfonylpyrrolidin-2-yl)-1-(3-methylphenyl)-3-phenyl-1H-1,2,4-triazole
• IUPAC传统名: 5-(1-methanesulfonylpyrrolidin-2-yl)-1-(3-methylphenyl)-3-phenyl-1,2,4-triazole
• 别名: 1-(3-methylphenyl)-5-[1-(methylsulfonyl)pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7698607
• LogD (pH = 7.4): 3.7698627
• Log P: 3.7698627
• 摩尔折射率: 117.0743 cm^3
• 极化性: 42.345913 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -5.11
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3