2-{1-butyl-5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 836832
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1(nc(nn1CCCC)CC(=O)N)Cn1c(c(nc1)C)C
• Canonical SMILES: CCCCn1nc(nc1Cn1cnc(c1C)C)CC(=O)N
• InChI: InChI=1S/C14H22N6O/c1-4-5-6-20-14(17-13(18-20)7-12(15)21)8-19-9-16-10(2)11(19)3/h9H,4-8H2,1-3H3,(H2,15,21)
• InChIKey: AYQORBFDBROLPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-butyl-5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-butyl-5-[(4,5-dimethylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-butyl-5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.704704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30390748
• LogD (pH = 7.4): 0.6307801
• Log P: 0.78821117
• 摩尔折射率: 92.3321 cm^3
• 极化性: 30.159582 Å^3
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.8
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 7