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

• ChemBase编号: 705926
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: n1(c(nc(n1)CC(=O)N)CCn1nccc1)c1cc2sc(nc2cc1)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCn1cccn1)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C17H17N7OS/c1-11-20-13-4-3-12(9-14(13)26-11)24-17(5-8-23-7-2-6-19-23)21-16(22-24)10-15(18)25/h2-4,6-7,9H,5,8,10H2,1H3,(H2,18,25)
• InChIKey: WJZOGFHIROOOIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.334197
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6000977
• LogD (pH = 7.4): 1.6040529
• Log P: 1.6041036
• 摩尔折射率: 109.4383 cm^3
• 极化性: 38.39488 Å^3
• 极化表面积: 104.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.71
• 极化表面积: 104.51 Å^2
• 可自由旋转的化学键: 6