2-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-[(methylamino)methyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 571796
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: n1(c(nc(n1)CC(=O)N)CNC)c1cc2sc(nc2cc1)C
• Canonical SMILES: CNCc1nc(nn1c1ccc2c(c1)sc(n2)C)CC(=O)N
• InChI: InChI=1S/C14H16N6OS/c1-8-17-10-4-3-9(5-11(10)22-8)20-14(7-16-2)18-13(19-20)6-12(15)21/h3-5,16H,6-7H2,1-2H3,(H2,15,21)
• InChIKey: WQTUMHYSPIILBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-[(methylamino)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2-methyl-1,3-benzothiazol-6-yl)-5-[(methylamino)methyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-[(methylamino)methyl]-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.545438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2833163
• LogD (pH = 7.4): 0.41090533
• Log P: 0.8687805
• 摩尔折射率: 84.4709 cm^3
• 极化性: 33.668648 Å^3
• 极化表面积: 98.72 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: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -2.99
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5