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

• ChemBase编号: 431421
• 分子式: C20H18ClN5O
• 平均质量: 379.84282
• 单一同位素质量: 379.1199879
• SMILES: n1c(noc1CN(Cc1cc(n2nccc2)ccc1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccc(c1)Cl)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H18ClN5O/c1-25(13-15-5-2-8-18(11-15)26-10-4-9-22-26)14-19-23-20(24-27-19)16-6-3-7-17(21)12-16/h2-12H,13-14H2,1H3
• InChIKey: JAMYICIWEBJLSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[3-(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): 2.829721
• LogD (pH = 7.4): 4.319985
• Log P: 4.5316744
• 摩尔折射率: 117.734 cm^3
• 极化性: 41.29556 Å^3
• 极化表面积: 59.98 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: 6
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.27
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6