2-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase编号: 504713
• 分子式: C18H15N7O
• 平均质量: 345.358
• 单一同位素质量: 345.13380814
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)c1c(cc(n2nnnc2)cc1)O
• Canonical SMILES: Oc1cc(ccc1c1nc(nn1c1ccccc1)C1CC1)n1cnnn1
• InChI: InChI=1S/C18H15N7O/c26-16-10-14(24-11-19-22-23-24)8-9-15(16)18-20-17(12-6-7-12)21-25(18)13-4-2-1-3-5-13/h1-5,8-12,26H,6-7H2
• InChIKey: VBJXELIIDDEHKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.751983
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.288831
• LogD (pH = 7.4): 3.2702804
• Log P: 3.2890887
• 摩尔折射率: 109.6348 cm^3
• 极化性: 37.441963 Å^3
• 极化表面积: 94.54 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: 6
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.92
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 4