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

• ChemBase编号: 423186
• 分子式: C12H15N5O
• 平均质量: 245.2804
• 单一同位素质量: 245.12766013
• SMILES: c12nc(c3c([nH]nc3C)C)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1c(C)n[nH]c1C
• InChI: InChI=1S/C12H15N5O/c1-6-9(7(2)17-16-6)11-14-8-4-3-5-13-12(18)10(8)15-11/h3-5H2,1-2H3,(H,13,18)(H,14,15)(H,16,17)
• InChIKey: GXAKDGXCMYPXLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.365452
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.2213384
• LogD (pH = 7.4): 0.18443635
• Log P: 0.22337905
• 摩尔折射率: 79.0882 cm^3
• 极化性: 25.403193 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: 0.08
• LOG S: -2.5
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 1