3-{3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}benzoic acid

• ChemBase编号: 673019
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)n1c(n[nH]c1=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H15N5O3/c1-8-12(9(2)17-16-8)7-13-18-19-15(23)20(13)11-5-3-4-10(6-11)14(21)22/h3-6H,7H2,1-2H3,(H,16,17)(H,19,23)(H,21,22)
• InChIKey: VNGAYPDLYITTQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}benzoic acid
• IUPAC传统名: 3-{3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-oxo-1H-1,2,4-triazol-4-yl}benzoic acid
• 别名: 3-{3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0055766
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.16575621
• LogD (pH = 7.4): -1.7736919
• Log P: 1.002117
• 摩尔折射率: 83.2466 cm^3
• 极化性: 30.51223 Å^3
• 极化表面积: 110.68 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: 5
• 质子供体: 3
• Log P: 1.64
• LOG S: -2.89
• 极化表面积: 116.66 Å^2
• 可自由旋转的化学键: 4