N-{1-[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

• ChemBase编号: 844639
• 分子式: C13H17N5O2S
• 平均质量: 307.37138
• 单一同位素质量: 307.11029581
• SMILES: c1(n(nc(n1)C1CC1)c1ncccc1)C(NS(=O)(=O)C)C
• Canonical SMILES: CC(c1nc(nn1c1ccccn1)C1CC1)NS(=O)(=O)C
• InChI: InChI=1S/C13H17N5O2S/c1-9(17-21(2,19)20)13-15-12(10-6-7-10)16-18(13)11-5-3-4-8-14-11/h3-5,8-10,17H,6-7H2,1-2H3
• InChIKey: YGTHHTIVFONHLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.248004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2736049
• LogD (pH = 7.4): 1.2730818
• Log P: 1.2736449
• 摩尔折射率: 79.1131 cm^3
• 极化性: 30.56775 Å^3
• 极化表面积: 89.77 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: 1
• Log P: -0.003
• LOG S: -2.75
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4