N-(1-carbamoylcyclopentyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 737429
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NC1(C(=O)N)CCCC1
• Canonical SMILES: Fc1ccc(cc1)c1nc2n(c1)cc(cc2)C(=O)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C20H19FN4O2/c21-15-6-3-13(4-7-15)16-12-25-11-14(5-8-17(25)23-16)18(26)24-20(19(22)27)9-1-2-10-20/h3-8,11-12H,1-2,9-10H2,(H2,22,27)(H,24,26)
• InChIKey: ZIDQWCJZCRBETK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.371538
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0735116
• LogD (pH = 7.4): 2.2604935
• Log P: 2.263533
• 摩尔折射率: 99.2519 cm^3
• 极化性: 38.257175 Å^3
• 极化表面积: 89.49 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: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.11
• 极化表面积: 89.49 Å^2
• 可自由旋转的化学键: 4