1-benzyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}azepan-2-one

• ChemBase编号: 627256
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c12c([nH]cn1)CCN(C2)C1CCN(C(=O)CC1)Cc1ccccc1
• Canonical SMILES: O=C1CCC(CCN1Cc1ccccc1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C19H24N4O/c24-19-7-6-16(22-11-9-17-18(13-22)21-14-20-17)8-10-23(19)12-15-4-2-1-3-5-15/h1-5,14,16H,6-13H2,(H,20,21)
• InChIKey: ACLWWUFXLLOZNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}azepan-2-one
• IUPAC传统名: 1-benzyl-5-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}azepan-2-one
• 别名: 1-benzyl-5-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)azepan-2-one

理论计算性质

JChem

• Acid pKa: 13.044297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0536083
• LogD (pH = 7.4): 0.39212653
• Log P: 0.92557436
• 摩尔折射率: 94.6646 cm^3
• 极化性: 36.345997 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.34
• LOG S: -2.71
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3