4-oxo-5-phenoxy-1-[4-(1H-pyrazol-1-yl)butan-2-yl]-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 363277
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)C(CCn1nccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cn(cc(c1=O)Oc1ccccc1)C(CCn1cccn1)C
• InChI: InChI=1S/C19H19N3O4/c1-14(8-11-22-10-5-9-20-22)21-12-16(19(24)25)18(23)17(13-21)26-15-6-3-2-4-7-15/h2-7,9-10,12-14H,8,11H2,1H3,(H,24,25)
• InChIKey: UHQXXKVEXLNOHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-5-phenoxy-1-[4-(1H-pyrazol-1-yl)butan-2-yl]-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 4-oxo-5-phenoxy-1-[4-(pyrazol-1-yl)butan-2-yl]pyridine-3-carboxylic acid
• 别名: 1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7578123
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7523621
• LogD (pH = 7.4): -0.77927774
• Log P: 2.3910356
• 摩尔折射率: 107.4893 cm^3
• 极化性: 36.277363 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.72
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 7