7-(4-fluorophenyl)-2-(1-propyl-1H-imidazol-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 554491
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccc(cc1)F)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1nc2c([nH]1)CC(CNC2=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H20FN5O/c1-2-8-25-9-7-21-18(25)17-23-15-10-13(11-22-19(26)16(15)24-17)12-3-5-14(20)6-4-12/h3-7,9,13H,2,8,10-11H2,1H3,(H,22,26)(H,23,24)
• InChIKey: LOVLNCXUYQBLTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-fluorophenyl)-2-(1-propyl-1H-imidazol-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7-(4-fluorophenyl)-2-(1-propylimidazol-2-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-(4-fluorophenyl)-2-(1-propyl-1H-imidazol-2-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.065001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5169706
• LogD (pH = 7.4): 2.5172946
• Log P: 2.5918236
• 摩尔折射率: 117.5321 cm^3
• 极化性: 35.841007 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -5.22
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4