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

• ChemBase编号: 443861
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1cccc(c1)F)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H20FN5O/c1-26(14-16-6-8-19(9-7-16)27-11-3-10-23-27)15-21-24-20(25-28-21)13-17-4-2-5-18(22)12-17/h2-12H,13-15H2,1H3
• InChIKey: VLAREPJETVVTHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.026618
• LogD (pH = 7.4): 4.024483
• Log P: 4.0772347
• 摩尔折射率: 107.0808 cm^3
• 极化性: 40.157555 Å^3
• 极化表面积: 59.98 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: 6
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.08
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7