2-ethyl-5-{3-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]phenyl}-2H-1,2,3,4-tetrazole

• ChemBase编号: 730361
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c1(nn(nn1)CC)c1cc(n2c(c3oc(cc3)C)ncc2)ccc1
• Canonical SMILES: CCn1nnc(n1)c1cccc(c1)n1ccnc1c1ccc(o1)C
• InChI: InChI=1S/C17H16N6O/c1-3-23-20-16(19-21-23)13-5-4-6-14(11-13)22-10-9-18-17(22)15-8-7-12(2)24-15/h4-11H,3H2,1-2H3
• InChIKey: FDRIYRNEWBVHIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{3-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]phenyl}-2H-1,2,3,4-tetrazole
• IUPAC传统名: 2-ethyl-5-{3-[2-(5-methylfuran-2-yl)imidazol-1-yl]phenyl}-1,2,3,4-tetrazole
• 别名: 2-ethyl-5-{3-[2-(5-methyl-2-furyl)-1H-imidazol-1-yl]phenyl}-2H-tetrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.481282
• LogD (pH = 7.4): 3.5319948
• Log P: 3.5326874
• 摩尔折射率: 133.9754 cm^3
• 极化性: 35.25508 Å^3
• 极化表面积: 74.56 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: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.43
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 4