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

• ChemBase编号: 349145
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: n1c(n[nH]c1Cc1ccc(S(=O)(=O)C)cc1)C1CC1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C13H15N3O2S/c1-19(17,18)11-6-2-9(3-7-11)8-12-14-13(16-15-12)10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,14,15,16)
• InChIKey: HVIDHNDQNIVGAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.764029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7351496
• LogD (pH = 7.4): 1.7336903
• Log P: 1.735516
• 摩尔折射率: 74.1093 cm^3
• 极化性: 28.327103 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: -0.44
• LOG S: -0.85
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4