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

• ChemBase编号: 759600
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: n1n(c(nc1C1CC1)COCc1ccccc1)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)n1nc(nc1COCc1ccccc1)C1CC1
• InChI: InChI=1S/C20H21N3O3S/c1-27(24,25)18-11-9-17(10-12-18)23-19(21-20(22-23)16-7-8-16)14-26-13-15-5-3-2-4-6-15/h2-6,9-12,16H,7-8,13-14H2,1H3
• InChIKey: NRKXWNRVKZYQHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.743202
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1128268
• LogD (pH = 7.4): 3.1128325
• Log P: 3.1128325
• 摩尔折射率: 105.1277 cm^3
• 极化性: 41.180157 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: 2.09
• LOG S: -3.78
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 7