2-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 507876
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c12nc(c3n[nH]c4c3CCC4)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1n[nH]c2c1CCC2)(C)C
• InChI: InChI=1S/C15H19N5O/c1-15(2)6-10-12(14(21)16-7-15)18-13(17-10)11-8-4-3-5-9(8)19-20-11/h3-7H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)
• InChIKey: ALHFIHVTDJEWID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5211077
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7893443
• LogD (pH = 7.4): 1.5868727
• Log P: 1.7930508
• 摩尔折射率: 90.7574 cm^3
• 极化性: 30.196806 Å^3
• 极化表面积: 86.46 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: 3
• 质子供体: 3
• Log P: 1.95
• LOG S: -2.94
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 1