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

• ChemBase编号: 654632
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1c(noc1CN(Cc1ccc(n2nccc2)cc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H19N5O/c1-24(14-16-8-10-18(11-9-16)25-13-5-12-21-25)15-19-22-20(23-26-19)17-6-3-2-4-7-17/h2-13H,14-15H2,1H3
• InChIKey: RPYANMZNQYGSCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]{[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]{[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: N-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)-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): 2.4306202
• LogD (pH = 7.4): 3.8139954
• Log P: 3.9674864
• 摩尔折射率: 112.9292 cm^3
• 极化性: 39.45151 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: 3.25
• LOG S: -3.5
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6