{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 695702
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN(Cc1nocc1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1cc(C)ccc1C)Cc1ccon1
• InChI: InChI=1S/C17H20N4O/c1-12-4-5-13(2)16(8-12)17-14(9-18-19-17)10-21(3)11-15-6-7-22-20-15/h4-9H,10-11H2,1-3H3,(H,18,19)
• InChIKey: OWRKILFTAJONBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-N-(isoxazol-3-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.486628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1869426
• LogD (pH = 7.4): 3.363278
• Log P: 3.4492354
• 摩尔折射率: 88.6671 cm^3
• 极化性: 34.24857 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.6
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5