2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5-[4-(prop-2-en-1-yloxy)phenyl]-2H-1,2,3,4-tetrazole

• ChemBase编号: 558634
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: n1n(nnc1c1ccc(cc1)OCC=C)Cc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: C=CCOc1ccc(cc1)c1nnn(n1)Cc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C19H17N7O/c1-2-12-27-16-10-8-15(9-11-16)19-23-25-26(24-19)13-17-20-18(22-21-17)14-6-4-3-5-7-14/h2-11H,1,12-13H2,(H,20,21,22)
• InChIKey: HDEQIURBMACAKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5-[4-(prop-2-en-1-yloxy)phenyl]-2H-1,2,3,4-tetrazole
• IUPAC传统名: 2-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-5-[4-(prop-2-en-1-yloxy)phenyl]-1,2,3,4-tetrazole
• 别名: 5-[4-(allyloxy)phenyl]-2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2H-tetrazole

理论计算性质

JChem

• Acid pKa: 8.517102
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.639428
• LogD (pH = 7.4): 4.6088204
• Log P: 4.639849
• 摩尔折射率: 136.4743 cm^3
• 极化性: 39.168118 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.08
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7