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

• ChemBase编号: 377159
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H16FN5O/c20-15-4-1-13(2-5-15)17-11-25-10-14(3-6-18(25)24-17)19(26)22-8-7-16-9-21-12-23-16/h1-6,9-12H,7-8H2,(H,21,23)(H,22,26)
• InChIKey: XNRNYUBEJCQVBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.071348
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9529595
• LogD (pH = 7.4): 1.879024
• Log P: 1.9341311
• 摩尔折射率: 96.6367 cm^3
• 极化性: 36.810066 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 1.43
• LOG S: -2.97
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5