7-(4-fluorophenyl)-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: 473391
• 分子式: C20H21FN6O
• 平均质量: 380.4187432
• 单一同位素质量: 380.17608754
• SMILES: c1(c2nc3c([nH]2)CC(CNC3=O)c2ccc(cc2)F)n2c(nn1)CCCCC2
• Canonical SMILES: Fc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H21FN6O/c21-14-7-5-12(6-8-14)13-10-15-17(20(28)22-11-13)24-18(23-15)19-26-25-16-4-2-1-3-9-27(16)19/h5-8,13H,1-4,9-11H2,(H,22,28)(H,23,24)
• InChIKey: IKZSQRHIWVOQIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-fluorophenyl)-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: 7-(4-fluorophenyl)-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: 7-(4-fluorophenyl)-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: 7.742935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9887412
• LogD (pH = 7.4): 1.8521887
• Log P: 1.9912466
• 摩尔折射率: 125.0137 cm^3
• 极化性: 37.873505 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -5.51
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2