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

• ChemBase编号: 825011
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: c12nc(c3n[nH]c(c3)c3ccccc3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C16H15N5O/c22-16-14-11(7-4-8-17-16)18-15(19-14)13-9-12(20-21-13)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,17,22)(H,18,19)(H,20,21)
• InChIKey: ODTOCWINFZGGHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.56223
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.842153
• LogD (pH = 7.4): 1.6532308
• Log P: 1.8455243
• 摩尔折射率: 93.9887 cm^3
• 极化性: 32.810192 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: 2.45
• LOG S: -3.43
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 2