N-[1-(1-benzyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide

• ChemBase编号: 766097
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: n1c(n(nc1C1CCCC1)Cc1ccccc1)C(NS(=O)(=O)C)C
• Canonical SMILES: CC(c1nc(nn1Cc1ccccc1)C1CCCC1)NS(=O)(=O)C
• InChI: InChI=1S/C17H24N4O2S/c1-13(20-24(2,22)23)17-18-16(15-10-6-7-11-15)19-21(17)12-14-8-4-3-5-9-14/h3-5,8-9,13,15,20H,6-7,10-12H2,1-2H3
• InChIKey: SUYQJKYTJMYELP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-benzyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide
• IUPAC传统名: N-[1-(2-benzyl-5-cyclopentyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide
• 别名: N-[1-(1-benzyl-3-cyclopentyl-1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.331767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7957544
• LogD (pH = 7.4): 2.795316
• Log P: 2.7957804
• 摩尔折射率: 105.3128 cm^3
• 极化性: 36.8534 Å^3
• 极化表面积: 76.88 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: 1
• Log P: 2.29
• LOG S: -3.7
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5