5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine

• ChemBase编号: 484676
• 分子式: C19H18FN7O
• 平均质量: 379.3909232
• 单一同位素质量: 379.15568645
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NC(c2n(cnn2)C)C)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NC(c1nncn1C)C
• InChI: InChI=1S/C19H18FN7O/c1-12(18-25-22-11-27(18)2)23-16-8-5-14(10-21-16)19-24-17(26-28-19)9-13-3-6-15(20)7-4-13/h3-8,10-12H,9H2,1-2H3,(H,21,23)
• InChIKey: IMJVFJOQJYKSER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine
• 别名: 5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 15.895828
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.543065
• LogD (pH = 7.4): 2.6426897
• Log P: 2.6441278
• 摩尔折射率: 116.19 cm^3
• 极化性: 37.984543 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.11
• LOG S: -5.81
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6