3-cyclopropyl-1-(4-methanesulfonylphenyl)-5-(3-methylfuran-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 665611
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(nc(nn1c1ccc(S(=O)(=O)C)cc1)C1CC1)c1c(cco1)C
• Canonical SMILES: Cc1ccoc1c1nc(nn1c1ccc(cc1)S(=O)(=O)C)C1CC1
• InChI: InChI=1S/C17H17N3O3S/c1-11-9-10-23-15(11)17-18-16(12-3-4-12)19-20(17)13-5-7-14(8-6-13)24(2,21)22/h5-10,12H,3-4H2,1-2H3
• InChIKey: GYGDXEKMQCCXTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.74244
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0153024
• LogD (pH = 7.4): 3.015304
• Log P: 3.015304
• 摩尔折射率: 102.1547 cm^3
• 极化性: 36.13356 Å^3
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.94
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 4