2-[1-(2,5-dimethylphenyl)-5-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 835635
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(c(c2cn(c(=O)cc2)C)nc(n1)CC(=O)N)c1c(ccc(c1)C)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1ccc(=O)n(c1)C)c1cc(C)ccc1C
• InChI: InChI=1S/C18H19N5O2/c1-11-4-5-12(2)14(8-11)23-18(20-16(21-23)9-15(19)24)13-6-7-17(25)22(3)10-13/h4-8,10H,9H2,1-3H3,(H2,19,24)
• InChIKey: UEQXLGQVPBQJJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.941434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4238398
• LogD (pH = 7.4): 2.4238398
• Log P: 2.4238398
• 摩尔折射率: 97.2051 cm^3
• 极化性: 36.06159 Å^3
• 极化表面积: 94.11 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: 1.31
• LOG S: -2.78
• 极化表面积: 95.8 Å^2
• 可自由旋转的化学键: 4