2-{5-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 789857
• 分子式: C15H13N5O3
• 平均质量: 311.29542
• 单一同位素质量: 311.1018393
• SMILES: n1c(n(nc1c1ccncc1)CC(=O)O)Cn1c(=O)cccc1
• Canonical SMILES: OC(=O)Cn1nc(nc1Cn1ccccc1=O)c1ccncc1
• InChI: InChI=1S/C15H13N5O3/c21-13-3-1-2-8-19(13)9-12-17-15(11-4-6-16-7-5-11)18-20(12)10-14(22)23/h1-8H,9-10H2,(H,22,23)
• InChIKey: DOEBUWCAEYXUEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[(2-oxopyridin-1-yl)methyl]-3-(pyridin-4-yl)-1,2,4-triazol-1-yl}acetic acid
• 别名: {5-[(2-oxopyridin-1(2H)-yl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.778921
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1948398
• LogD (pH = 7.4): -2.6822183
• Log P: 0.3098967
• 摩尔折射率: 104.2979 cm^3
• 极化性: 30.919819 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.9
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 5