N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 672906
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(CCn1c(ncc1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C16H18N6O/c1-13-17-8-9-21(13)11-10-20(2)16(23)15-12-22(19-18-15)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3
• InChIKey: UKLLDJPVWCBPPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38033321
• LogD (pH = 7.4): 1.1506761
• Log P: 1.3920228
• 摩尔折射率: 87.6577 cm^3
• 极化性: 33.06965 Å^3
• 极化表面积: 68.84 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: 0
• Log P: -0.02
• LOG S: -2.76
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5