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

• ChemBase编号: 782194
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c12nc(c3c([nH]nc3C)C)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1c(C)n[nH]c1C)(C)C
• InChI: InChI=1S/C14H19N5O/c1-7-10(8(2)19-18-7)12-16-9-5-14(3,4)6-15-13(20)11(9)17-12/h5-6H2,1-4H3,(H,15,20)(H,16,17)(H,18,19)
• InChIKey: UBNYKDXZSHOVOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.353639
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9643023
• LogD (pH = 7.4): 0.9263985
• Log P: 0.9663527
• 摩尔折射率: 87.9579 cm^3
• 极化性: 29.076166 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: 1.12
• LOG S: -2.15
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 1