5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-phenyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 437879
• 分子式: C13H13N7
• 平均质量: 267.28922
• 单一同位素质量: 267.12324345
• SMILES: c1(n(nnn1)c1ccccc1)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: c1ccc(cc1)n1nnnc1N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C13H13N7/c1-2-4-10(5-3-1)20-13(16-17-18-20)19-7-6-11-12(8-19)15-9-14-11/h1-5,9H,6-8H2,(H,14,15)
• InChIKey: DKCPMDTUBINUPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-phenyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-phenyl-1,2,3,4-tetrazole
• 别名: 5-(1-phenyl-1H-tetrazol-5-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.034499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40844122
• LogD (pH = 7.4): 1.1626478
• Log P: 1.2216271
• 摩尔折射率: 77.2375 cm^3
• 极化性: 27.920462 Å^3
• 极化表面积: 75.52 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: 0.46
• LOG S: -1.54
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 2