5-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-2-methyl-2H-1,2,3,4-tetrazole

• ChemBase编号: 822666
• 分子式: C15H15N7O
• 平均质量: 309.3259
• 单一同位素质量: 309.13380814
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2Cc3c([nH]cn3)CC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H15N7O/c1-21-19-14(18-20-21)10-2-4-11(5-3-10)15(23)22-7-6-12-13(8-22)17-9-16-12/h2-5,9H,6-8H2,1H3,(H,16,17)
• InChIKey: GWORFWCQDNREDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-2-methyl-2H-1,2,3,4-tetrazole
• IUPAC传统名: 5-(4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-2-methyl-1,2,3,4-tetrazole
• 别名: 5-[4-(2-methyl-2H-tetrazol-5-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27400285
• LogD (pH = 7.4): 0.8252362
• Log P: 0.8424821
• 摩尔折射率: 107.8507 cm^3
• 极化性: 31.482233 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.39
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 2