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

• ChemBase编号: 675887
• 分子式: C18H16N6OS
• 平均质量: 364.42424
• 单一同位素质量: 364.11063016
• SMILES: n1(c(nc(n1)CC(=O)N)Cc1cnccc1)c1cc2sc(nc2cc1)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cc1cccnc1)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C18H16N6OS/c1-11-21-14-5-4-13(8-15(14)26-11)24-18(7-12-3-2-6-20-10-12)22-17(23-24)9-16(19)25/h2-6,8,10H,7,9H2,1H3,(H2,19,25)
• InChIKey: CZOYSFVKHJQTBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.32621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7964275
• LogD (pH = 7.4): 1.9561563
• Log P: 1.958723
• 摩尔折射率: 98.9016 cm^3
• 极化性: 38.914726 Å^3
• 极化表面积: 99.58 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: 1
• Log P: 0.99
• LOG S: -1.4
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 5