1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]-2-methylpyrrolidine

• ChemBase编号: 435800
• 分子式: C19H18FN3O
• 平均质量: 323.3641232
• 单一同位素质量: 323.14339043
• SMILES: c1(C(=O)N2C(CCC2)C)cn2c(nc(c2)c2ccc(cc2)F)cc1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)N1CCCC1C
• InChI: InChI=1S/C19H18FN3O/c1-13-3-2-10-23(13)19(24)15-6-9-18-21-17(12-22(18)11-15)14-4-7-16(20)8-5-14/h4-9,11-13H,2-3,10H2,1H3
• InChIKey: WFPXXOUVGQVGDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]-2-methylpyrrolidine
• IUPAC传统名: 1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]-2-methylpyrrolidine
• 别名: 2-(4-fluorophenyl)-6-[(2-methylpyrrolidin-1-yl)carbonyl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8672364
• LogD (pH = 7.4): 3.0526838
• Log P: 3.055692
• 摩尔折射率: 91.7486 cm^3
• 极化性: 35.19341 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.52
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2