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

• ChemBase编号: 377424
• 分子式: C13H12N6O
• 平均质量: 268.27398
• 单一同位素质量: 268.10725903
• SMILES: c1(c2nc3c([nH]2)CCCNC3=O)n2c(nn1)cccc2
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1nnc2n1cccc2
• InChI: InChI=1S/C13H12N6O/c20-13-10-8(4-3-6-14-13)15-11(16-10)12-18-17-9-5-1-2-7-19(9)12/h1-2,5,7H,3-4,6H2,(H,14,20)(H,15,16)
• InChIKey: UJUJFBQVDJCIOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.134381
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21711853
• LogD (pH = 7.4): -0.57373005
• Log P: -0.2083396
• 摩尔折射率: 95.7196 cm^3
• 极化性: 26.505844 Å^3
• 极化表面积: 87.97 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: 0.02
• LOG S: -2.48
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 1