3-cyclopropyl-1-(4-methanesulfonylphenyl)-5-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazole

• ChemBase编号: 644944
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(nc(nn1c1ccc(S(=O)(=O)C)cc1)C1CC1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1c1nc(nn1c1ccc(cc1)S(=O)(=O)C)C1CC1)C
• InChI: InChI=1S/C20H21N3O3S/c1-13-4-11-18(26-2)17(12-13)20-21-19(14-5-6-14)22-23(20)15-7-9-16(10-8-15)27(3,24)25/h4,7-12,14H,5-6H2,1-3H3
• InChIKey: JEAUHCXBEKXADK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.743126
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7636116
• LogD (pH = 7.4): 3.7636237
• Log P: 3.7636237
• 摩尔折射率: 116.227 cm^3
• 极化性: 41.76926 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: 2.98
• LOG S: -4.54
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 5