4-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-4H-1,2,4-triazole

• ChemBase编号: 639300
• 分子式: C15H14N6O
• 平均质量: 294.31126
• 单一同位素质量: 294.1229091
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C15H14N6O/c22-15(20-6-5-13-14(7-20)17-8-16-13)11-1-3-12(4-2-11)21-9-18-19-10-21/h1-4,8-10H,5-7H2,(H,16,17)
• InChIKey: UJPQEYKDMRNWIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-4H-1,2,4-triazole
• IUPAC传统名: 4-(4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-1,2,4-triazole
• 别名: 5-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0386997
• LogD (pH = 7.4): -0.52405006
• Log P: -0.5073858
• 摩尔折射率: 93.4371 cm^3
• 极化性: 30.57586 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.95
• LOG S: -1.84
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2