6-[({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 724808
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1c(n[nH]c1)c1ccc(cc1)F)C)C(=O)N
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)N)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C18H18FN5O2/c1-24(10-14-6-7-15(17(20)25)18(26)22-14)9-12-8-21-23-16(12)11-2-4-13(19)5-3-11/h2-8H,9-10H2,1H3,(H2,20,25)(H,21,23)(H,22,26)
• InChIKey: ZSJGNDAYRDVGTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-[({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.170505
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1235709
• LogD (pH = 7.4): 0.51163375
• Log P: 0.8655064
• 摩尔折射率: 98.312 cm^3
• 极化性: 37.04552 Å^3
• 极化表面积: 104.11 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: 4
• 质子供体: 3
• Log P: -0.2
• LOG S: -2.93
• 极化表面积: 107.87 Å^2
• 可自由旋转的化学键: 6