3-(5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl)pyridine

• ChemBase编号: 501556
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c12C(C(=O)N3Cc4nc([nH]c4CC3)c3cnccc3)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C18H20N8O/c27-18(13-5-1-2-8-26-17(13)22-23-24-26)25-9-6-14-15(11-25)21-16(20-14)12-4-3-7-19-10-12/h3-4,7,10,13H,1-2,5-6,8-9,11H2,(H,20,21)
• InChIKey: JBKDOTODWZHUGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl)pyridine
• IUPAC传统名: 3-(5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl)pyridine
• 别名: 9-[(2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

理论计算性质

JChem

• Acid pKa: 11.449908
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.02374551
• LogD (pH = 7.4): 0.19013986
• Log P: 0.1927661
• 摩尔折射率: 121.2673 cm^3
• 极化性: 37.44192 Å^3
• 极化表面积: 105.48 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: 6
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.95
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 2