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

• ChemBase编号: 388652
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: c1(nc2c([nH]1)CCCNC2=O)c1c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C16H15N5O/c22-16-14-12(7-4-8-17-16)19-15(20-14)11-9-18-21-13(11)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,17,22)(H,18,21)(H,19,20)
• InChIKey: RARHGFKSAVYOIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(3-phenyl-1H-pyrazol-4-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(3-phenyl-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: 8.228874
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.924429
• LogD (pH = 7.4): 1.8732864
• Log P: 1.9255233
• 摩尔折射率: 94.1112 cm^3
• 极化性: 32.81629 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: 1.64
• LOG S: -3.42
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 2