4-oxo-5-phenoxy-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 545312
• 分子式: C18H16N4O4
• 平均质量: 352.34404
• 单一同位素质量: 352.11715501
• SMILES: c1(c(=O)c(cn(c1)Cc1n2c(nn1)CCC2)Oc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(cc(c1=O)Oc1ccccc1)Cc1nnc2n1CCC2
• InChI: InChI=1S/C18H16N4O4/c23-17-13(18(24)25)9-21(10-14(17)26-12-5-2-1-3-6-12)11-16-20-19-15-7-4-8-22(15)16/h1-3,5-6,9-10H,4,7-8,11H2,(H,24,25)
• InChIKey: LWQGVPCPIJLJSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-5-phenoxy-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 4-oxo-5-phenoxy-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyridine-3-carboxylic acid
• 别名: 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6743665
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.76629055
• LogD (pH = 7.4): -2.2361057
• Log P: 0.89264196
• 摩尔折射率: 94.556 cm^3
• 极化性: 34.642418 Å^3
• 极化表面积: 97.55 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: 1.47
• LOG S: -2.63
• 极化表面积: 99.24 Å^2
• 可自由旋转的化学键: 5