N-{2-[3-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

• ChemBase编号: 325604
• 分子式: C14H17N5O2S2
• 平均质量: 351.44708
• 单一同位素质量: 351.08236681
• SMILES: n1(c(nc(n1)C)CCNS(=O)(=O)C)c1cc2sc(nc2cc1)C
• Canonical SMILES: Cc1nn(c(n1)CCNS(=O)(=O)C)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C14H17N5O2S2/c1-9-16-14(6-7-15-23(3,20)21)19(18-9)11-4-5-12-13(8-11)22-10(2)17-12/h4-5,8,15H,6-7H2,1-3H3
• InChIKey: VPJWFIATQNOHNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide
• IUPAC传统名: N-{2-[5-methyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]ethyl}methanesulfonamide
• 别名: N-{2-[3-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.221744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.129233
• LogD (pH = 7.4): 1.133106
• Log P: 1.1332161
• 摩尔折射率: 89.2742 cm^3
• 极化性: 36.185646 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: 1.16
• LOG S: -2.75
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4