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

• ChemBase编号: 849235
• 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(Cn2ncnc2)C)cc1
• Canonical SMILES: CC(Cn1cncn1)Nc1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H18FN7O/c1-13(10-27-12-21-11-23-27)24-17-7-4-15(9-22-17)19-25-18(26-28-19)8-14-2-5-16(20)6-3-14/h2-7,9,11-13H,8,10H2,1H3,(H,22,24)
• InChIKey: FLULGLMMTIHUFI-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-(1H-1,2,4-triazol-1-yl)propan-2-yl]pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyridin-2-amine
• 别名: 5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.371916
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.937658
• LogD (pH = 7.4): 3.04971
• Log P: 3.051353
• 摩尔折射率: 126.2741 cm^3
• 极化性: 37.978195 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 7