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

• ChemBase编号: 556861
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c12nc(c3n(ccn3)CCC)[nH]c1CCCNC2=O
• Canonical SMILES: CCCn1ccnc1c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C13H17N5O/c1-2-7-18-8-6-14-12(18)11-16-9-4-3-5-15-13(19)10(9)17-11/h6,8H,2-5,7H2,1H3,(H,15,19)(H,16,17)
• InChIKey: IYDTZYPSJFJRPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-propyl-1H-imidazol-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(1-propylimidazol-2-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 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: 7.4944434
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8816896
• LogD (pH = 7.4): 0.7342669
• Log P: 0.95034486
• 摩尔折射率: 92.7491 cm^3
• 极化性: 26.661982 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.97
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3