5-(3-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-3-yl}phenyl)-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 612825
• 分子式: C23H17FN6
• 平均质量: 396.4196832
• 单一同位素质量: 396.14987279
• SMILES: n1(c2ncc(c3cc(c4nn(cc4)Cc4cc(F)ccc4)ccc3)cc2)cnnc1
• Canonical SMILES: Fc1cccc(c1)Cn1ccc(n1)c1cccc(c1)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C23H17FN6/c24-21-6-1-3-17(11-21)14-30-10-9-22(28-30)19-5-2-4-18(12-19)20-7-8-23(25-13-20)29-15-26-27-16-29/h1-13,15-16H,14H2
• InChIKey: LWXNWPOMMZRAJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-3-yl}phenyl)-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 5-(3-{1-[(3-fluorophenyl)methyl]pyrazol-3-yl}phenyl)-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 5-{3-[1-(3-fluorobenzyl)-1H-pyrazol-3-yl]phenyl}-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1243334
• LogD (pH = 7.4): 4.1280327
• Log P: 4.12808
• 摩尔折射率: 136.012 cm^3
• 极化性: 44.68897 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.86
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5