5-cyclopropyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase编号: 268273
• 分子式: C12H11N3O2
• 平均质量: 229.23464
• 单一同位素质量: 229.08512661
• SMILES: c1(nc(n(n1)c1ccccc1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c(n1)C1CC1)c1ccccc1
• InChI: InChI=1S/C12H11N3O2/c16-12(17)10-13-11(8-6-7-8)15(14-10)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,17)
• InChIKey: OKHTXDLPXCPMNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC传统名: 5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxylic acid
• 别名: 5-cyclopropyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid

登记号

• MDL号: MFCD12106556
• PubChem SID: 164324183
• PubChem CID: 43652522

理论计算性质

• Acid pKa: 2.7707977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15910676
• LogD (pH = 7.4): -1.0348243
• Log P: 2.5184205
• 摩尔折射率: 62.3508 cm^3
• 极化性: 23.593122 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.117

产品相关信息

• 纯度: 95%