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

• ChemBase编号: 335507
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(noc1CN(Cc1cn(nc1)c1cc(OC)ccc1)C)c1ccccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H21N5O2/c1-25(15-20-23-21(24-28-20)17-7-4-3-5-8-17)13-16-12-22-26(14-16)18-9-6-10-19(11-18)27-2/h3-12,14H,13,15H2,1-2H3
• InChIKey: BTPGFDBIMILKOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9669092
• LogD (pH = 7.4): 3.7429323
• Log P: 3.7714024
• 摩尔折射率: 119.3924 cm^3
• 极化性: 41.95529 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: 3.49
• LOG S: -3.37
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6