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

• ChemBase编号: 768093
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: c12nc([nH]c1CCCNC2=O)c1ccc(n2nccc2)cc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H15N5O/c22-16-14-13(3-1-8-17-16)19-15(20-14)11-4-6-12(7-5-11)21-10-2-9-18-21/h2,4-7,9-10H,1,3,8H2,(H,17,22)(H,19,20)
• InChIKey: DEHWSKOGQPPTOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.012388
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6724865
• LogD (pH = 7.4): 1.6648861
• Log P: 1.674082
• 摩尔折射率: 94.0213 cm^3
• 极化性: 32.115593 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.06
• LOG S: -3.42
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2