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

• ChemBase编号: 576623
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c12nc(c3n[nH]c(c3)C3CC3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1n[nH]c(c1)C1CC1)(C)C
• InChI: InChI=1S/C15H19N5O/c1-15(2)6-11-12(14(21)16-7-15)18-13(17-11)10-5-9(19-20-10)8-3-4-8/h5,8H,3-4,6-7H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)
• InChIKey: VQGSZLCVOXQKJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-cyclopropyl-1H-pyrazol-3-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(5-cyclopropyl-1H-pyrazol-3-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(5-cyclopropyl-1H-pyrazol-3-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: 7.5690637
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6412654
• LogD (pH = 7.4): 1.454565
• Log P: 1.6446022
• 摩尔折射率: 90.1878 cm^3
• 极化性: 30.272491 Å^3
• 极化表面积: 86.46 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: 3
• 质子供体: 3
• Log P: 2.1
• LOG S: -3.74
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 2