4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 601528
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: n1(ncc(c1)c1nc(ncc1)NCCc1ncnn1C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1ccnc(n1)NCCc1ncnn1C
• InChI: InChI=1S/C19H20N8O/c1-26-18(22-13-24-26)8-10-21-19-20-9-7-15(25-19)14-11-23-27(12-14)16-5-3-4-6-17(16)28-2/h3-7,9,11-13H,8,10H2,1-2H3,(H,20,21,25)
• InChIKey: HAZZTZTTYDNDEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(2-methoxyphenyl)pyrazol-4-yl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine
• 别名: 4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.403379
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.935565
• LogD (pH = 7.4): 1.938478
• Log P: 1.9385153
• 摩尔折射率: 119.1677 cm^3
• 极化性: 41.117825 Å^3
• 极化表面积: 95.57 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: 2.44
• LOG S: -4.02
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 7