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

• ChemBase编号: 384614
• 分子式: C23H22ClN5O
• 平均质量: 419.90668
• 单一同位素质量: 419.15128803
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNC(c1ncncc1)C)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNC(c1ccncn1)C
• InChI: InChI=1S/C23H22ClN5O/c1-16(22-11-12-25-15-27-22)26-13-17-14-29(18-7-9-19(30-2)10-8-18)28-23(17)20-5-3-4-6-21(20)24/h3-12,14-16,26H,13H2,1-2H3
• InChIKey: NKUFAQWKZFXOJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.493571
• LogD (pH = 7.4): 4.148273
• Log P: 4.5480614
• 摩尔折射率: 118.9485 cm^3
• 极化性: 47.618137 Å^3
• 极化表面积: 64.86 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: 3.1
• LOG S: -5.18
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6