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

• ChemBase编号: 716597
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: n1(nnnc1C)c1cc(n2c(ncc2)C2COCC2)ccc1
• Canonical SMILES: Cc1nnnn1c1cccc(c1)n1ccnc1C1COCC1
• InChI: InChI=1S/C15H16N6O/c1-11-17-18-19-21(11)14-4-2-3-13(9-14)20-7-6-16-15(20)12-5-8-22-10-12/h2-4,6-7,9,12H,5,8,10H2,1H3
• InChIKey: JPNNWANTNWAKPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3914804
• LogD (pH = 7.4): 1.1086156
• Log P: 1.1523087
• 摩尔折射率: 93.8184 cm^3
• 极化性: 31.75501 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.38
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 3