2-(4-fluorophenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 534756
• 分子式: C17H14FN7O
• 平均质量: 351.3377632
• 单一同位素质量: 351.12438632
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C17H14FN7O/c1-10(16-21-23-24-22-16)19-17(26)12-4-7-15-20-14(9-25(15)8-12)11-2-5-13(18)6-3-11/h2-10H,1H3,(H,19,26)(H,21,22,23,24)
• InChIKey: KBQZINFYOBWKQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-[1-(1H-tetrazol-5-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 4.6391516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34818518
• LogD (pH = 7.4): 0.027149457
• Log P: 0.56879795
• 摩尔折射率: 95.5862 cm^3
• 极化性: 35.0985 Å^3
• 极化表面积: 100.86 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: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.74
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 4