5-{[1-(2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 459917
• 分子式: C14H17N7O
• 平均质量: 299.33108
• 单一同位素质量: 299.1494582
• SMILES: n1(c(nc(n1)C(C)C)Cc1nnn[nH]1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1Cc1nnn[nH]1)C(C)C
• InChI: InChI=1S/C14H17N7O/c1-9(2)14-15-13(8-12-16-19-20-17-12)21(18-14)10-6-4-5-7-11(10)22-3/h4-7,9H,8H2,1-3H3,(H,16,17,19,20)
• InChIKey: GYIDCFVWNQBHGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{[5-isopropyl-2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl}-1H-1,2,3,4-tetrazole
• 别名: 5-{[3-isopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 4.5691934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6570867
• LogD (pH = 7.4): 1.0133501
• Log P: 2.5427558
• 摩尔折射率: 84.7832 cm^3
• 极化性: 30.92922 Å^3
• 极化表面积: 94.4 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: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.71
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5