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

• ChemBase编号: 630873
• 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)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C21H22FN3O2/c1-27-14-21(10-2-3-11-21)24-20(26)16-6-9-19-23-18(13-25(19)12-16)15-4-7-17(22)8-5-15/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,24,26)
• InChIKey: ICEVBGODATZNNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.418008
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0502458
• LogD (pH = 7.4): 3.2380815
• Log P: 3.2411385
• 摩尔折射率: 102.2384 cm^3
• 极化性: 39.571014 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.38
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5