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

• ChemBase编号: 716177
• 分子式: C16H14FN5
• 平均质量: 295.3142632
• 单一同位素质量: 295.12332369
• SMILES: c1(n(nc(n1)C1CC1)c1nccc(c1)C)c1ncccc1F
• Canonical SMILES: Cc1ccnc(c1)n1nc(nc1c1ncccc1F)C1CC1
• InChI: InChI=1S/C16H14FN5/c1-10-6-8-18-13(9-10)22-16(14-12(17)3-2-7-19-14)20-15(21-22)11-4-5-11/h2-3,6-9,11H,4-5H2,1H3
• InChIKey: DJJGXLMADHCSKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-cyclopropyl-1-(4-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-3-fluoropyridine
• IUPAC传统名: 2-[5-cyclopropyl-2-(4-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-3-fluoropyridine
• 别名: 2-[3-cyclopropyl-1-(4-methylpyridin-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): 3.795773
• LogD (pH = 7.4): 3.7960007
• Log P: 3.7960036
• 摩尔折射率: 91.6043 cm^3
• 极化性: 30.487247 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: 2.58
• LOG S: -3.56
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3