4-oxo-5-phenoxy-1-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 750275
• 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)CCc1c2c(n[nH]1)CCCC2)Oc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(CCc2[nH]nc3c2CCCC3)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C21H21N3O4/c25-20-16(21(26)27)12-24(13-19(20)28-14-6-2-1-3-7-14)11-10-18-15-8-4-5-9-17(15)22-23-18/h1-3,6-7,12-13H,4-5,8-11H2,(H,22,23)(H,26,27)
• InChIKey: OQKCYXGZBQMADU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-5-phenoxy-1-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 4-oxo-5-phenoxy-1-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyridine-3-carboxylic acid
• 别名: 4-oxo-5-phenoxy-1-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.771735
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2844607
• LogD (pH = 7.4): -0.18998444
• Log P: 2.6550312
• 摩尔折射率: 105.314 cm^3
• 极化性: 39.074226 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.25
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 6