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

• ChemBase编号: 388753
• 分子式: C14H15N7
• 平均质量: 281.3158
• 单一同位素质量: 281.13889352
• SMILES: c1(nn[nH]n1)c1ccc(CN2Cc3c([nH]cn3)CC2)cc1
• Canonical SMILES: n1[nH]nc(n1)c1ccc(cc1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H15N7/c1-3-11(14-17-19-20-18-14)4-2-10(1)7-21-6-5-12-13(8-21)16-9-15-12/h1-4,9H,5-8H2,(H,15,16)(H,17,18,19,20)
• InChIKey: UIBMGUSWCUOYFW-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]pyridin-5-ylmethyl}phenyl)-2H-1,2,3,4-tetrazole
• IUPAC传统名: 5-(4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}phenyl)-2H-1,2,3,4-tetrazole
• 别名: 5-[4-(2H-tetrazol-5-yl)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 7.553357
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.863395
• LogD (pH = 7.4): 0.7594953
• Log P: 0.63468546
• 摩尔折射率: 92.3056 cm^3
• 极化性: 30.145563 Å^3
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -0.71
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 3