N-{1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 791888
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(C(=O)N2CC(NC(=O)C)CC2)cn2c(nc(c2)c2ccc(cc2)F)cc1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C20H19FN4O2/c1-13(26)22-17-8-9-24(11-17)20(27)15-4-7-19-23-18(12-25(19)10-15)14-2-5-16(21)6-3-14/h2-7,10,12,17H,8-9,11H2,1H3,(H,22,26)
• InChIKey: AFZVCIZWFMYXMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]pyrrolidin-3-yl}acetamide
• 别名: N-(1-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-6-yl]carbonyl}pyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.443658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0146751
• LogD (pH = 7.4): 1.2003709
• Log P: 1.2033842
• 摩尔折射率: 99.749 cm^3
• 极化性: 38.25709 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.35
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 3