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

• ChemBase编号: 698500
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: n1c(n(nc1COc1ccccc1)CC)Cc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CCn1nc(nc1Cc1ccc(cc1)S(=O)(=O)C)COc1ccccc1
• InChI: InChI=1S/C19H21N3O3S/c1-3-22-19(13-15-9-11-17(12-10-15)26(2,23)24)20-18(21-22)14-25-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3
• InChIKey: LHGSLCLFIVTPPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.701838
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.893786
• LogD (pH = 7.4): 2.8938286
• Log P: 2.8938293
• 摩尔折射率: 112.6368 cm^3
• 极化性: 39.304398 Å^3
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.49
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 7