N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-hydroxypyridine-3-carboxamide

• ChemBase编号: 545339
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: n1(c(c(cn1)C(NC(=O)c1c(nccc1)O)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NC(=O)c1cccnc1O)C
• InChI: InChI=1S/C18H17FN4O2/c1-11(22-18(25)15-7-4-8-20-17(15)24)16-10-21-23(12(16)2)14-6-3-5-13(19)9-14/h3-11H,1-2H3,(H,20,24)(H,22,25)
• InChIKey: BJGJJFFZNDHBJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-2-hydroxypyridine-3-carboxamide
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-hydroxynicotinamide

理论计算性质

JChem

• Acid pKa: 10.029612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3397863
• LogD (pH = 7.4): 3.3389068
• Log P: 3.339912
• 摩尔折射率: 92.9298 cm^3
• 极化性: 34.66764 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.86
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4