5-[1-(benzenesulfonyl)cyclopropyl]-1-[(3-methylphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 775103
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: C1(S(=O)(=O)c2ccccc2)(c2n(ncn2)Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)Cn1ncnc1C1(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H19N3O2S/c1-15-6-5-7-16(12-15)13-22-18(20-14-21-22)19(10-11-19)25(23,24)17-8-3-2-4-9-17/h2-9,12,14H,10-11,13H2,1H3
• InChIKey: FAVLGGNLSWUMFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(benzenesulfonyl)cyclopropyl]-1-[(3-methylphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 5-[1-(benzenesulfonyl)cyclopropyl]-1-[(3-methylphenyl)methyl]-1,2,4-triazole
• 别名: 1-(3-methylbenzyl)-5-[1-(phenylsulfonyl)cyclopropyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7406836
• LogD (pH = 7.4): 3.7407079
• Log P: 3.740708
• 摩尔折射率: 108.7345 cm^3
• 极化性: 37.895096 Å^3
• 极化表面积: 64.85 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.61
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 5