4-[5-(1-methyl-2-oxoimidazolidin-4-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]benzoic acid

• ChemBase编号: 412064
• 分子式: C18H16N6O3
• 平均质量: 364.35804
• 单一同位素质量: 364.1283884
• SMILES: c1(nc(nn1c1ccc(C(=O)O)cc1)c1ccncc1)C1NC(=O)N(C1)C
• Canonical SMILES: O=C1NC(CN1C)c1nc(nn1c1ccc(cc1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C18H16N6O3/c1-23-10-14(20-18(23)27)16-21-15(11-6-8-19-9-7-11)22-24(16)13-4-2-12(3-5-13)17(25)26/h2-9,14H,10H2,1H3,(H,20,27)(H,25,26)
• InChIKey: QZSCJTJMFYRVKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.563185
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4027829
• LogD (pH = 7.4): -1.3793267
• Log P: 1.2567323
• 摩尔折射率: 107.5948 cm^3
• 极化性: 37.231586 Å^3
• 极化表面积: 113.24 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: 2
• Log P: 1.84
• LOG S: -3.43
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 4