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

• ChemBase编号: 550360
• 分子式: C15H14N6O
• 平均质量: 294.31126
• 单一同位素质量: 294.1229091
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(c1ccccc1n1cncn1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H14N6O/c22-15(20-6-5-12-13(7-20)18-9-17-12)11-3-1-2-4-14(11)21-10-16-8-19-21/h1-4,8-10H,5-7H2,(H,17,18)
• InChIKey: PZVFQYJDQIEOLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44207415
• LogD (pH = 7.4): 0.072536506
• Log P: 0.08920026
• 摩尔折射率: 82.8083 cm^3
• 极化性: 30.569813 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