N-{4-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenyl}pyridine-3-carboxamide

• ChemBase编号: 546363
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: c1(c2n(ccn2)C)n(c2ccc(NC(=O)c3cnccc3)cc2)ccn1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccc(cc1)n1ccnc1c1nccn1C
• InChI: InChI=1S/C19H16N6O/c1-24-11-9-21-17(24)18-22-10-12-25(18)16-6-4-15(5-7-16)23-19(26)14-3-2-8-20-13-14/h2-13H,1H3,(H,23,26)
• InChIKey: ADZZNUUJFJGFMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenyl}pyridine-3-carboxamide
• IUPAC传统名: N-{4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]phenyl}pyridine-3-carboxamide
• 别名: N-[4-(1'-methyl-1H,1'H-2,2'-biimidazol-1-yl)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.366978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0215967
• LogD (pH = 7.4): 2.1167722
• Log P: 2.1181438
• 摩尔折射率: 130.3015 cm^3
• 极化性: 37.291763 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 2.39
• LOG S: -3.75
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4