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

• ChemBase编号: 343891
• 分子式: C23H20N6O
• 平均质量: 396.4445
• 单一同位素质量: 396.16985929
• SMILES: n1c(noc1CN(Cc1c(c2c3c(ccc2)cccc3)n[nH]c1)C)c1cnccc1
• Canonical SMILES: CN(Cc1c[nH]nc1c1cccc2c1cccc2)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C23H20N6O/c1-29(15-21-26-23(28-30-21)17-8-5-11-24-12-17)14-18-13-25-27-22(18)20-10-4-7-16-6-2-3-9-19(16)20/h2-13H,14-15H2,1H3,(H,25,27)
• InChIKey: KYDOJCIHXQUEMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.394554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6449742
• LogD (pH = 7.4): 3.965358
• Log P: 4.091494
• 摩尔折射率: 127.3124 cm^3
• 极化性: 46.8013 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.37
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6