3-cyclopropyl-5-{3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl}-1H-1,2,4-triazole

• ChemBase编号: 335813
• 分子式: C13H12FN5
• 平均质量: 257.2662832
• 单一同位素质量: 257.10767363
• SMILES: c1(c(n2c(n1)cccc2C)F)c1nc(n[nH]1)C1CC1
• Canonical SMILES: Cc1cccc2n1c(F)c(n2)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C13H12FN5/c1-7-3-2-4-9-15-10(11(14)19(7)9)13-16-12(17-18-13)8-5-6-8/h2-4,8H,5-6H2,1H3,(H,16,17,18)
• InChIKey: FOFUWEMURQKWNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-{3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl}-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-{3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl}-1H-1,2,4-triazole
• 别名: 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-3-fluoro-5-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• Acid pKa: 7.8153253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.322709
• LogD (pH = 7.4): 2.189509
• Log P: 2.326091
• 摩尔折射率: 80.8717 cm^3
• 极化性: 25.667013 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.42
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 2