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

• ChemBase编号: 442545
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)C(N1C(=O)CCC1)C)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C20H24N4O3/c1-13(24-9-4-7-18(24)25)20(26)23-10-8-16-17(12-23)22-19(21-16)14-5-3-6-15(11-14)27-2/h3,5-6,11,13H,4,7-10,12H2,1-2H3,(H,21,22)
• InChIKey: KJMYYCVBPHCMRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.679164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4006375
• LogD (pH = 7.4): 0.61338234
• Log P: 0.616986
• 摩尔折射率: 111.2562 cm^3
• 极化性: 39.30345 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.06
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4