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

• ChemBase编号: 565941
• 分子式: C21H22N6O3
• 平均质量: 406.43778
• 单一同位素质量: 406.17533859
• SMILES: n1c(noc1CN(Cc1c(c2c(cc(cc2)OC)OC)n[nH]c1)C)c1ccncc1
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C21H22N6O3/c1-27(13-19-24-21(26-30-19)14-6-8-22-9-7-14)12-15-11-23-25-20(15)17-5-4-16(28-2)10-18(17)29-3/h4-11H,12-13H2,1-3H3,(H,23,25)
• InChIKey: RWQRXEOWBCJSSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.310763
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2582606
• LogD (pH = 7.4): 2.5726879
• Log P: 2.6984556
• 摩尔折射率: 123.7886 cm^3
• 极化性: 44.25276 Å^3
• 极化表面积: 102.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.36
• 极化表面积: 102.19 Å^2
• 可自由旋转的化学键: 6