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

• ChemBase编号: 675081
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: c1(c(nc([nH]1)CNC(=O)c1ncn[nH]1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)c1[nH]ncn1
• InChI: InChI=1S/C19H17N7O/c1-12-5-7-13(8-6-12)16-17(14-4-2-3-9-20-14)25-15(24-16)10-21-19(27)18-22-11-23-26-18/h2-9,11H,10H2,1H3,(H,21,27)(H,24,25)(H,22,23,26)
• InChIKey: UYPXCSNYALYBCF-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 6.193583
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8972282
• LogD (pH = 7.4): 0.9108717
• Log P: 1.895009
• 摩尔折射率: 101.5564 cm^3
• 极化性: 40.11843 Å^3
• 极化表面积: 112.24 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: 5
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.79
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 5