N-{1-[3-(propan-2-yl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

• ChemBase编号: 834089
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n1(c(nc(n1)C(C)C)C(NS(=O)(=O)C)C)c1c2ncccc2ccc1
• Canonical SMILES: CC(c1nc(nn1c1cccc2c1nccc2)C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C17H21N5O2S/c1-11(2)16-19-17(12(3)21-25(4,23)24)22(20-16)14-9-5-7-13-8-6-10-18-15(13)14/h5-12,21H,1-4H3
• InChIKey: HLNRNOMQSIWPPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(propan-2-yl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide
• IUPAC传统名: N-{1-[5-isopropyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]ethyl}methanesulfonamide
• 别名: N-[1-(3-isopropyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.293544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5034087
• LogD (pH = 7.4): 2.5051517
• Log P: 2.5056872
• 摩尔折射率: 96.68 cm^3
• 极化性: 39.413692 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: 1.81
• LOG S: -3.37
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4