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

• ChemBase编号: 472055
• 分子式: C18H16N8O
• 平均质量: 360.37264
• 单一同位素质量: 360.14470717
• SMILES: c1(nc(nn1c1cc(ncc1)C)C1CC1)c1cc(n2nnnc2)ccc1O
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1c1cc(ccc1O)n1cnnn1)C1CC1
• InChI: InChI=1S/C18H16N8O/c1-11-8-14(6-7-19-11)26-18(21-17(22-26)12-2-3-12)15-9-13(4-5-16(15)27)25-10-20-23-24-25/h4-10,12,27H,2-3H2,1H3
• InChIKey: WNFZDUJWUBEXKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.410693
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.77206796
• LogD (pH = 7.4): 1.5909777
• Log P: 2.067498
• 摩尔折射率: 112.0694 cm^3
• 极化性: 38.30829 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: 2.37
• LOG S: -3.27
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 4