N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 554512
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1cn2c(n1)cccc2C
• InChI: InChI=1S/C20H19FN4O2/c1-13-4-2-7-18-23-17(12-25(13)18)20(27)22-16-9-19(26)24(11-16)10-14-5-3-6-15(21)8-14/h2-8,12,16H,9-11H2,1H3,(H,22,27)
• InChIKey: POYLGYIRECKICF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.754502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5250236
• LogD (pH = 7.4): 1.5300359
• Log P: 1.5301002
• 摩尔折射率: 99.619 cm^3
• 极化性: 36.870094 Å^3
• 极化表面积: 66.71 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: 3.58
• LOG S: -4.58
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4