2-{3-methyl-5-[2-methyl-5-(propan-2-yl)furan-3-yl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 647716
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1(c2nc(nn2CCO)C)cc(oc1C)C(C)C
• Canonical SMILES: OCCn1nc(nc1c1cc(oc1C)C(C)C)C
• InChI: InChI=1S/C13H19N3O2/c1-8(2)12-7-11(9(3)18-12)13-14-10(4)15-16(13)5-6-17/h7-8,17H,5-6H2,1-4H3
• InChIKey: CIKHRCWFUYODOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-5-[2-methyl-5-(propan-2-yl)furan-3-yl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-[5-(5-isopropyl-2-methylfuran-3-yl)-3-methyl-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[5-(5-isopropyl-2-methyl-3-furyl)-3-methyl-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.384819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9116462
• LogD (pH = 7.4): 1.9116815
• Log P: 1.911682
• 摩尔折射率: 91.9622 cm^3
• 极化性: 26.598875 Å^3
• 极化表面积: 64.08 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.87
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 4