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

• ChemBase编号: 719446
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1(c(ncc1)c1ccc(NC(=O)C)cc1)c1ccc(c2nnc([nH]2)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nccn1c1ccc(cc1)c1nnc([nH]1)C
• InChI: InChI=1S/C20H18N6O/c1-13-22-19(25-24-13)15-5-9-18(10-6-15)26-12-11-21-20(26)16-3-7-17(8-4-16)23-14(2)27/h3-12H,1-2H3,(H,23,27)(H,22,24,25)
• InChIKey: VTQWFPPJJAEHSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.684387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.629753
• LogD (pH = 7.4): 2.0558941
• Log P: 2.0678043
• 摩尔折射率: 136.6843 cm^3
• 极化性: 40.534164 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.62
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4