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

• ChemBase编号: 658868
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)C(=O)CCCN1C(=O)CCC1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C21H26N4O3/c1-28-16-6-2-5-15(13-16)21-22-17-9-12-25(14-18(17)23-21)20(27)8-4-11-24-10-3-7-19(24)26/h2,5-6,13H,3-4,7-12,14H2,1H3,(H,22,23)
• InChIKey: HWVLRMZPHBDVAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.679176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35753953
• LogD (pH = 7.4): 0.5702919
• Log P: 0.5738957
• 摩尔折射率: 116.2167 cm^3
• 极化性: 41.142277 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.14
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6