3-{5-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine

• ChemBase编号: 316185
• 分子式: C19H16N8O
• 平均质量: 372.38334
• 单一同位素质量: 372.14470717
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)c1c(c3nnn[nH]3)cccc1)C2
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C19H16N8O/c28-19(14-6-2-1-5-13(14)18-23-25-26-24-18)27-9-7-15-16(11-27)22-17(21-15)12-4-3-8-20-10-12/h1-6,8,10H,7,9,11H2,(H,21,22)(H,23,24,25,26)
• InChIKey: DLOGBTBYXZYPRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1531353
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.57051337
• LogD (pH = 7.4): -0.82738435
• Log P: -0.44693404
• 摩尔折射率: 125.5794 cm^3
• 极化性: 39.077175 Å^3
• 极化表面积: 116.34 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: 6
• 质子供体: 2
• Log P: -0.22
• LOG S: -3.04
• 极化表面积: 116.34 Å^2
• 可自由旋转的化学键: 3