5-[(4-methanesulfonylphenyl)methyl]-1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 744720
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: n1(c(nc(n1)C)Cc1ccc(S(=O)(=O)C)cc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H19N3O3S/c1-13-19-18(12-14-8-10-15(11-9-14)25(3,22)23)21(20-13)16-6-4-5-7-17(16)24-2/h4-11H,12H2,1-3H3
• InChIKey: HYFCOXDDYYCBNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methanesulfonylphenyl)methyl]-1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[(4-methanesulfonylphenyl)methyl]-1-(2-methoxyphenyl)-3-methyl-1,2,4-triazole
• 别名: 1-(2-methoxyphenyl)-3-methyl-5-[4-(methylsulfonyl)benzyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 19.70167
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5112565
• LogD (pH = 7.4): 2.5113957
• Log P: 2.5113976
• 摩尔折射率: 97.8476 cm^3
• 极化性: 38.13786 Å^3
• 极化表面积: 74.08 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: 0
• Log P: 1.81
• LOG S: -3.35
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 5