2-{5-[(dimethylamino)methyl]-1-(2,3-dimethylphenyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 458004
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1(c(nc(n1)CC(=O)N)CN(C)C)c1c(c(ccc1)C)C
• Canonical SMILES: CN(Cc1nc(nn1c1cccc(c1C)C)CC(=O)N)C
• InChI: InChI=1S/C15H21N5O/c1-10-6-5-7-12(11(10)2)20-15(9-19(3)4)17-14(18-20)8-13(16)21/h5-7H,8-9H2,1-4H3,(H2,16,21)
• InChIKey: IJBFKLFIRSJEAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.141277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8770254
• LogD (pH = 7.4): 1.9162118
• Log P: 1.9752582
• 摩尔折射率: 84.3366 cm^3
• 极化性: 31.986721 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.52
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5