ethyl({[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 662628
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN(Cc1cn(nc1)C(C)C)CC
• Canonical SMILES: CCN(Cc1c[nH]nc1c1ccc(cc1)OC)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C20H27N5O/c1-5-24(12-16-10-22-25(13-16)15(2)3)14-18-11-21-23-20(18)17-6-8-19(26-4)9-7-17/h6-11,13,15H,5,12,14H2,1-4H3,(H,21,23)
• InChIKey: SJYZCVDDMBIXQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: ethyl[(1-isopropylpyrazol-4-yl)methyl]{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 14.527481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83667743
• LogD (pH = 7.4): 2.6075258
• Log P: 3.376755
• 摩尔折射率: 116.9475 cm^3
• 极化性: 41.355385 Å^3
• 极化表面积: 58.97 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.36
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 8