ethyl 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 356533
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(c(=O)c(cn(c1)Cc1n[nH]c(c1)C1CC1)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(Cc2n[nH]c(c2)C2CC2)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C21H21N3O4/c1-2-27-21(26)17-12-24(11-15-10-18(23-22-15)14-8-9-14)13-19(20(17)25)28-16-6-4-3-5-7-16/h3-7,10,12-14H,2,8-9,11H2,1H3,(H,22,23)
• InChIKey: JTLIXMIXEBNXPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 14.064694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2704458
• LogD (pH = 7.4): 3.2705643
• Log P: 3.2705657
• 摩尔折射率: 104.8513 cm^3
• 极化性: 39.47416 Å^3
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.53
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 8