2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 479594
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c1(c2nc3c([nH]2)CCCNC3=O)n2c(nn1)CCCCC2
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1nnc2n1CCCCC2
• InChI: InChI=1S/C14H18N6O/c21-14-11-9(5-4-7-15-14)16-12(17-11)13-19-18-10-6-2-1-3-8-20(10)13/h1-8H2,(H,15,21)(H,16,17)
• InChIKey: UITJVVGUFAJBIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.1698155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3415002
• LogD (pH = 7.4): 7.010696E-4
• Log P: 0.34976786
• 摩尔折射率: 100.2307 cm^3
• 极化性: 28.6946 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.25
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 1