N-[4-(1-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)phenyl]acetamide

• ChemBase编号: 857911
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1(c(ncc1)C)c1c(Cn2nnc(c2)c2ccc(NC(=O)C)cc2)cccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)Cc1ccccc1n1ccnc1C
• InChI: InChI=1S/C21H20N6O/c1-15-22-11-12-27(15)21-6-4-3-5-18(21)13-26-14-20(24-25-26)17-7-9-19(10-8-17)23-16(2)28/h3-12,14H,13H2,1-2H3,(H,23,28)
• InChIKey: FKDMOTNGVGMINC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)phenyl]acetamide
• IUPAC传统名: N-[4-(1-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-1,2,3-triazol-4-yl)phenyl]acetamide
• 别名: N-(4-{1-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.910692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9501265
• LogD (pH = 7.4): 2.768143
• Log P: 2.9017184
• 摩尔折射率: 129.9473 cm^3
• 极化性: 42.311535 Å^3
• 极化表面积: 77.63 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.9
• 极化表面积: 77.63 Å^2