3-amino-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 502830
• 分子式: C19H18N8O
• 平均质量: 374.39922
• 单一同位素质量: 374.16035724
• SMILES: n1c([nH]nc1N)C(=O)NCc1nc(c([nH]1)c1ncccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)c1[nH]nc(n1)N
• InChI: InChI=1S/C19H18N8O/c1-11-5-7-12(8-6-11)15-16(13-4-2-3-9-21-13)24-14(23-15)10-22-18(28)17-25-19(20)27-26-17/h2-9H,10H2,1H3,(H,22,28)(H,23,24)(H3,20,25,26,27)
• InChIKey: HBRMYEIATSUEQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 5-amino-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2H-1,2,4-triazole-3-carboxamide
• 别名: 3-amino-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• 摩尔折射率: 106.2028 cm^3
• 极化性: 41.244503 Å^3
• 极化表面积: 138.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.9334226
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.8244523
• LogD (pH = 7.4): 1.7448728
• Log P: 1.8537025

Provided by Chembridge

• 极化表面积: 138.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 4
• Log P: 2.05
• LOG S: -3.68