5-{2-[1-butyl-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-4,6-dimethylpyrimidin-2-ol

• ChemBase编号: 439161
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(n(n1)CCCC)CCc1c(nc(nc1C)O)C)c1oc(cc1)C
• Canonical SMILES: CCCCn1nc(nc1CCc1c(C)nc(nc1C)O)c1ccc(o1)C
• InChI: InChI=1S/C19H25N5O2/c1-5-6-11-24-17(22-18(23-24)16-9-7-12(2)26-16)10-8-15-13(3)20-19(25)21-14(15)4/h7,9H,5-6,8,10-11H2,1-4H3,(H,20,21,25)
• InChIKey: ILCLMLAESPMKAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[1-butyl-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-4,6-dimethylpyrimidin-2-ol
• IUPAC传统名: 5-{2-[2-butyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]ethyl}-4,6-dimethylpyrimidin-2-ol
• 别名: 5-{2-[1-butyl-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-5-yl]ethyl}-4,6-dimethylpyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 14.241406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7136185
• LogD (pH = 7.4): 3.7136447
• Log P: 3.7136452
• 摩尔折射率: 122.4986 cm^3
• 极化性: 37.939976 Å^3
• 极化表面积: 89.86 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: 1.81
• LOG S: -3.34
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 7