6-({4-[2-(5-methylfuran-2-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)pyrimidin-4-ol

• ChemBase编号: 695599
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: c1(nnn(c1)Cc1cc(ncn1)O)c1c(c2oc(cc2)C)cccc1
• Canonical SMILES: Oc1ncnc(c1)Cn1nnc(c1)c1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C18H15N5O2/c1-12-6-7-17(25-12)15-5-3-2-4-14(15)16-10-23(22-21-16)9-13-8-18(24)20-11-19-13/h2-8,10-11H,9H2,1H3,(H,19,20,24)
• InChIKey: UFFKRDSLKBCUED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.279478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1336625
• LogD (pH = 7.4): 3.1336603
• Log P: 3.1336658
• 摩尔折射率: 103.8085 cm^3
• 极化性: 36.972664 Å^3
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.37
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 4