5-{3-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 582891
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: n1n[nH]c(n1)CCCn1c(ncc1)C1CC(OCC1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)c1nccn1CCCc1nnn[nH]1
• InChI: InChI=1S/C14H22N6O/c1-14(2)10-11(5-9-21-14)13-15-6-8-20(13)7-3-4-12-16-18-19-17-12/h6,8,11H,3-5,7,9-10H2,1-2H3,(H,16,17,18,19)
• InChIKey: NYAPZLSGRLQTFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{3-[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]propyl}-1H-1,2,3,4-tetrazole
• 别名: 5-{3-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]propyl}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 5.0630684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.59226716
• LogD (pH = 7.4): -0.7713963
• Log P: -0.7762685
• 摩尔折射率: 81.8125 cm^3
• 极化性: 29.98035 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.71
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5