1-{2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 353699
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)CCN1C(=O)CCC1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)CCN1CCCC1=O
• InChI: InChI=1S/C19H24N4O2/c1-25-15-5-2-4-14(12-15)19-20-16-7-9-22(13-17(16)21-19)10-11-23-8-3-6-18(23)24/h2,4-5,12H,3,6-11,13H2,1H3,(H,20,21)
• InChIKey: SLCHDJMQFHAEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.192521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.286298
• LogD (pH = 7.4): 0.86466515
• Log P: 0.9484734
• 摩尔折射率: 107.0812 cm^3
• 极化性: 37.69261 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.08
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5