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

• ChemBase编号: 321119
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c12nc([nH]c1CCCNC2=O)c1c(Cn2nccc2)cccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1ccccc1Cn1cccn1
• InChI: InChI=1S/C17H17N5O/c23-17-15-14(7-3-8-18-17)20-16(21-15)13-6-2-1-5-12(13)11-22-10-4-9-19-22/h1-2,4-6,9-10H,3,7-8,11H2,(H,18,23)(H,20,21)
• InChIKey: UBTROAUVIBCGRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.836101
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7393397
• LogD (pH = 7.4): 1.7269028
• Log P: 1.7405968
• 摩尔折射率: 109.1756 cm^3
• 极化性: 33.204254 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: 1.45
• LOG S: -3.94
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3