N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 440692
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: c1(c(n(nc1)C)C)C(NC(=O)c1cn2c(nc(c2)c2ccc(cc2)F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NC(c1cnn(c1C)C)C
• InChI: InChI=1S/C21H20FN5O/c1-13(18-10-23-26(3)14(18)2)24-21(28)16-6-9-20-25-19(12-27(20)11-16)15-4-7-17(22)8-5-15/h4-13H,1-3H3,(H,24,28)
• InChIKey: TZZNCXXEYKCZTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.22901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5868506
• LogD (pH = 7.4): 2.7750502
• Log P: 2.778113
• 摩尔折射率: 117.9766 cm^3
• 极化性: 40.322643 Å^3
• 极化表面积: 64.22 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: 1
• Log P: 2.63
• LOG S: -4.2
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4