4-[1-ethyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]butanoic acid

• ChemBase编号: 378764
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(nc(n(n1)CC)CCCC(=O)O)C1(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(nc1CCCC(=O)O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-2-20-14(9-6-10-15(21)22)18-16(19-20)17(11-12-17)13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,21,22)
• InChIKey: JJXVUBJCRRWGQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-ethyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]butanoic acid
• IUPAC传统名: 4-[2-ethyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]butanoic acid
• 别名: 4-[1-ethyl-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]butanoic acid

理论计算性质

JChem

• Acid pKa: 3.9973967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9081873
• LogD (pH = 7.4): 0.23588264
• Log P: 3.4231951
• 摩尔折射率: 105.9331 cm^3
• 极化性: 32.043613 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.85
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 7