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

• ChemBase编号: 426651
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1c(noc1CN(Cc1cn(nc1)c1c(C)cccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H21N5O/c1-16-8-6-7-11-19(16)26-14-17(12-22-26)13-25(2)15-20-23-21(24-27-20)18-9-4-3-5-10-18/h3-12,14H,13,15H2,1-2H3
• InChIKey: BXYIZHVDOLBCHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6629407
• LogD (pH = 7.4): 4.4388337
• Log P: 4.4672933
• 摩尔折射率: 117.9704 cm^3
• 极化性: 41.217674 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: 3.75
• LOG S: -4.07
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6