N-tert-butyl-2-[1-methyl-5-(piperidin-1-yl)-1H-1,2,4-triazol-3-yl]benzene-1-sulfonamide

• ChemBase编号: 758000
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: n1c(nn(c1N1CCCCC1)C)c1c(S(=O)(=O)NC(C)(C)C)cccc1
• Canonical SMILES: Cn1nc(nc1N1CCCCC1)c1ccccc1S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C18H27N5O2S/c1-18(2,3)21-26(24,25)15-11-7-6-10-14(15)16-19-17(22(4)20-16)23-12-8-5-9-13-23/h6-7,10-11,21H,5,8-9,12-13H2,1-4H3
• InChIKey: JFSYCIOGEDSONQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-[1-methyl-5-(piperidin-1-yl)-1H-1,2,4-triazol-3-yl]benzene-1-sulfonamide
• IUPAC传统名: N-tert-butyl-2-[1-methyl-5-(piperidin-1-yl)-1,2,4-triazol-3-yl]benzenesulfonamide
• 别名: N-(tert-butyl)-2-(1-methyl-5-piperidin-1-yl-1H-1,2,4-triazol-3-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.435757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5351014
• LogD (pH = 7.4): 3.531577
• Log P: 3.535215
• 摩尔折射率: 126.4507 cm^3
• 极化性: 40.554424 Å^3
• 极化表面积: 80.12 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: 2.37
• LOG S: -3.98
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4