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

• ChemBase编号: 619008
• 分子式: C12H15N7O
• 平均质量: 273.2938
• 单一同位素质量: 273.13380814
• SMILES: c1(c2n(ccn2)CCCc2nnn[nH]2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1CCCc1nnn[nH]1
• InChI: InChI=1S/C12H15N7O/c1-2-9-8-10(20-16-9)12-13-5-7-19(12)6-3-4-11-14-17-18-15-11/h5,7-8H,2-4,6H2,1H3,(H,14,15,17,18)
• InChIKey: RVDKOXLCGIQTAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.0920796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2420114
• LogD (pH = 7.4): -0.7393647
• Log P: 0.462059
• 摩尔折射率: 85.2036 cm^3
• 极化性: 27.096684 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.11
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6