{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)amine

• ChemBase编号: 859271
• 分子式: C26H25N5O
• 平均质量: 423.5096
• 单一同位素质量: 423.20591045
• SMILES: n1(c(c(cn1)C(NCc1ccc(C#Cc2cncnc2)cc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1ccc(cc1)C#Cc1cncnc1)C
• InChI: InChI=1S/C26H25N5O/c1-19(26-17-30-31(20(26)2)24-10-12-25(32-3)13-11-24)29-16-22-7-4-21(5-8-22)6-9-23-14-27-18-28-15-23/h4-5,7-8,10-15,17-19,29H,16H2,1-3H3
• InChIKey: MGBKAQTZWWCKNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)amine
• IUPAC传统名: {1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)amine
• 别名: 1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-N-[4-(5-pyrimidinylethynyl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1461396
• LogD (pH = 7.4): 2.7955706
• Log P: 3.9979103
• 摩尔折射率: 122.8129 cm^3
• 极化性: 48.72355 Å^3
• 极化表面积: 64.86 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: 6
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.98
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7