2-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase编号: 676800
• 分子式: C17H16N8O
• 平均质量: 348.36194
• 单一同位素质量: 348.14470717
• SMILES: c1(n(nc(n1)C(C)C)c1ncccc1)c1cc(n2nnnc2)ccc1O
• Canonical SMILES: Oc1ccc(cc1c1nc(nn1c1ccccn1)C(C)C)n1cnnn1
• InChI: InChI=1S/C17H16N8O/c1-11(2)16-20-17(25(21-16)15-5-3-4-8-18-15)13-9-12(6-7-14(13)26)24-10-19-22-23-24/h3-11,26H,1-2H3
• InChIKey: MDIZCHVYNMZSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC传统名: 2-[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-4-(1,2,3,4-tetrazol-1-yl)phenol
• 别名: 2-(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-4-(1H-tetrazol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.37273
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.152017
• LogD (pH = 7.4): 3.1475499
• Log P: 3.1521308
• 摩尔折射率: 109.5936 cm^3
• 极化性: 36.61152 Å^3
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.17
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 4