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

• ChemBase编号: 474721
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(Cc1nnc(o1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)Cc1nnc(o1)C
• InChI: InChI=1S/C22H23N5O2/c1-16-23-24-21(28-16)15-26(2)13-18-14-27(3)25-22(18)17-9-11-20(12-10-17)29-19-7-5-4-6-8-19/h4-12,14H,13,15H2,1-3H3
• InChIKey: RJQRGYVQVAVPNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7524801
• LogD (pH = 7.4): 2.7282953
• Log P: 2.7780097
• 摩尔折射率: 123.815 cm^3
• 极化性: 43.685562 Å^3
• 极化表面积: 69.21 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: 7
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.52
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 7