5-(1-butyl-3-methyl-1H-1,2,4-triazol-5-yl)-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 573975
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: c1(c2cn(c(=O)cc2)C)nc(nn1CCCC)C
• Canonical SMILES: CCCCn1nc(nc1c1ccc(=O)n(c1)C)C
• InChI: InChI=1S/C13H18N4O/c1-4-5-8-17-13(14-10(2)15-17)11-6-7-12(18)16(3)9-11/h6-7,9H,4-5,8H2,1-3H3
• InChIKey: ZFWVTWKJTYNKCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-butyl-3-methyl-1H-1,2,4-triazol-5-yl)-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-1-methylpyridin-2-one
• 别名: 5-(1-butyl-3-methyl-1H-1,2,4-triazol-5-yl)-1-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.995333
• LogD (pH = 7.4): 1.9953367
• Log P: 1.9953368
• 摩尔折射率: 83.3717 cm^3
• 极化性: 26.42683 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.11
• LOG S: -1.95
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 4