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

• ChemBase编号: 530098
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c12nc([nH]c1CCCNC2=O)CC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O/c24-19-18-16(7-4-9-20-19)21-17(22-18)11-15-8-10-23(13-15)12-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,20,24)(H,21,22)
• InChIKey: FCZRUWKZEGVAIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-benzylpyrrolidin-3-yl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[(1-benzylpyrrolidin-3-yl)methyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[(1-benzylpyrrolidin-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.931666
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.646963
• LogD (pH = 7.4): -0.2957604
• Log P: 1.3805271
• 摩尔折射率: 95.2347 cm^3
• 极化性: 36.13841 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.23
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4