4-{5-[1-(benzenesulfonyl)cyclopropyl]-3-methyl-1H-1,2,4-triazol-1-yl}-2-methylpyridine

• ChemBase编号: 353165
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: C1(c2n(nc(n2)C)c2cc(ncc2)C)(S(=O)(=O)c2ccccc2)CC1
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1C1(CC1)S(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C18H18N4O2S/c1-13-12-15(8-11-19-13)22-17(20-14(2)21-22)18(9-10-18)25(23,24)16-6-4-3-5-7-16/h3-8,11-12H,9-10H2,1-2H3
• InChIKey: OEZJOIHKRIORFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-(benzenesulfonyl)cyclopropyl]-3-methyl-1H-1,2,4-triazol-1-yl}-2-methylpyridine
• IUPAC传统名: 4-{5-[1-(benzenesulfonyl)cyclopropyl]-3-methyl-1,2,4-triazol-1-yl}-2-methylpyridine
• 别名: 2-methyl-4-{3-methyl-5-[1-(phenylsulfonyl)cyclopropyl]-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.87852365
• LogD (pH = 7.4): 1.6945325
• Log P: 2.3634956
• 摩尔折射率: 95.598 cm^3
• 极化性: 37.673912 Å^3
• 极化表面积: 77.74 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: 1.35
• LOG S: -2.93
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 4