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

• ChemBase编号: 846914
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C21H22FN3O2/c22-17-7-4-15(5-8-17)18-13-25-12-16(6-9-19(25)24-18)20(26)23-14-21(27)10-2-1-3-11-21/h4-9,12-13,27H,1-3,10-11,14H2,(H,23,26)
• InChIKey: KJFMGWMXFCTLDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.99127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.850821
• LogD (pH = 7.4): 3.0395062
• Log P: 3.0425806
• 摩尔折射率: 102.0882 cm^3
• 极化性: 39.498825 Å^3
• 极化表面积: 66.63 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: 2.86
• LOG S: -4.32
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4