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

• ChemBase编号: 584287
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c12nc([nH]c1CCCNC2=O)Cc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C17H17N5O/c23-17-16-14(7-4-8-18-17)20-15(21-16)9-12-10-19-22(11-12)13-5-2-1-3-6-13/h1-3,5-6,10-11H,4,7-9H2,(H,18,23)(H,20,21)
• InChIKey: ZJAPPTRQTHDJGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.540829
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6013883
• LogD (pH = 7.4): 1.6039054
• Log P: 1.6067164
• 摩尔折射率: 88.0823 cm^3
• 极化性: 33.209522 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.86
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3