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

• ChemBase编号: 524322
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(onc1CCc1ccccc1)CN(Cc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C17H21N5O/c1-21(11-15-10-18-22(2)12-15)13-17-19-16(20-23-17)9-8-14-6-4-3-5-7-14/h3-7,10,12H,8-9,11,13H2,1-2H3
• InChIKey: URYZUYAJDFSSAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(1-methylpyrazol-4-yl)methyl]{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(1-methyl-1H-pyrazol-4-yl)-N-{[3-(2-phenylethyl)-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): 2.2225935
• LogD (pH = 7.4): 2.6881526
• Log P: 2.6989274
• 摩尔折射率: 102.0071 cm^3
• 极化性: 33.767162 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: 1.43
• LOG S: -2.46
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7