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

• ChemBase编号: 774224
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNCc1cn(nc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNCc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C20H22N6O2/c1-14-7-8-18(25(14)2)20-24-23-19(28-20)12-21-10-15-11-22-26(13-15)16-5-4-6-17(9-16)27-3/h4-9,11,13,21H,10,12H2,1-3H3
• InChIKey: WRHNXLJEJZBVMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7082156
• LogD (pH = 7.4): 1.6422764
• Log P: 1.686714
• 摩尔折射率: 118.7804 cm^3
• 极化性: 41.339787 Å^3
• 极化表面积: 82.93 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: 1
• Log P: 1.23
• LOG S: -2.0
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 7