3-(3-methyl-1-propyl-1H-1,2,4-triazol-5-yl)benzoic acid

• ChemBase编号: 609646
• 分子式: C13H15N3O2
• 平均质量: 245.2771
• 单一同位素质量: 245.11642674
• SMILES: c1(nc(nn1CCC)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: CCCn1nc(nc1c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C13H15N3O2/c1-3-7-16-12(14-9(2)15-16)10-5-4-6-11(8-10)13(17)18/h4-6,8H,3,7H2,1-2H3,(H,17,18)
• InChIKey: FASPEWDQZFWESH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1-propyl-1H-1,2,4-triazol-5-yl)benzoic acid
• IUPAC传统名: 3-(5-methyl-2-propyl-1,2,4-triazol-3-yl)benzoic acid
• 别名: 3-(3-methyl-1-propyl-1H-1,2,4-triazol-5-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9250615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0664614
• LogD (pH = 7.4): -0.5782925
• Log P: 2.6515949
• 摩尔折射率: 90.3903 cm^3
• 极化性: 26.054955 Å^3
• 极化表面积: 68.01 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.42
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4