1-[3-ethyl-5-(4-methyl-2-phenylpyrimidin-5-yl)-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase编号: 642772
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(nc(n1)CC)CC(O)CC)c1c(nc(nc1)c1ccccc1)C
• Canonical SMILES: CCC(Cn1nc(nc1c1cnc(nc1C)c1ccccc1)CC)O
• InChI: InChI=1S/C19H23N5O/c1-4-15(25)12-24-19(22-17(5-2)23-24)16-11-20-18(21-13(16)3)14-9-7-6-8-10-14/h6-11,15,25H,4-5,12H2,1-3H3
• InChIKey: YVOWAMNRKPNKMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-ethyl-5-(4-methyl-2-phenylpyrimidin-5-yl)-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC传统名: 1-[3-ethyl-5-(4-methyl-2-phenylpyrimidin-5-yl)-1,2,4-triazol-1-yl]butan-2-ol
• 别名: 1-[3-ethyl-5-(4-methyl-2-phenylpyrimidin-5-yl)-1H-1,2,4-triazol-1-yl]butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.72497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7276616
• LogD (pH = 7.4): 3.727763
• Log P: 3.7277644
• 摩尔折射率: 130.3904 cm^3
• 极化性: 38.293934 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.37
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 6