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

• ChemBase编号: 375918
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(nc(on1)CN(Cc1cn(nc1)C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C22H23N5O/c1-26(14-17-13-23-27(2)15-17)16-20-24-22(25-28-20)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-13,15,21H,14,16H2,1-2H3
• InChIKey: FMAMMQVURVUNRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1-methyl-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): 3.5090446
• LogD (pH = 7.4): 3.9621897
• Log P: 3.9724972
• 摩尔折射率: 122.0756 cm^3
• 极化性: 41.586475 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: 2.49
• LOG S: -3.78
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7