4-[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-3-fluoropyridine

• ChemBase编号: 725698
• 分子式: C15H12FN5
• 平均质量: 281.2876832
• 单一同位素质量: 281.10767363
• SMILES: c1(n(nc(n1)C1CC1)c1ncccc1)c1c(F)cncc1
• Canonical SMILES: Fc1cnccc1c1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C15H12FN5/c16-12-9-17-8-6-11(12)15-19-14(10-4-5-10)20-21(15)13-3-1-2-7-18-13/h1-3,6-10H,4-5H2
• InChIKey: UHZQWMWCFXULPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-3-fluoropyridine
• IUPAC传统名: 4-[5-cyclopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-3-fluoropyridine
• 别名: 4-(3-cyclopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-3-fluoropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9089432
• LogD (pH = 7.4): 2.9090817
• Log P: 2.9090836
• 摩尔折射率: 86.9351 cm^3
• 极化性: 28.718428 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.85
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3