N-{1-[(3-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 620944
• 分子式: C17H15ClN4O2
• 平均质量: 342.7796
• 单一同位素质量: 342.08835342
• SMILES: c1(n(ncc1C)Cc1cc(Cl)ccc1)NC(=O)c1[nH]c(=O)ccc1
• Canonical SMILES: Clc1cccc(c1)Cn1ncc(c1NC(=O)c1cccc(=O)[nH]1)C
• InChI: InChI=1S/C17H15ClN4O2/c1-11-9-19-22(10-12-4-2-5-13(18)8-12)16(11)21-17(24)14-6-3-7-15(23)20-14/h2-9H,10H2,1H3,(H,20,23)(H,21,24)
• InChIKey: TWYONXRTLKRACD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-{2-[(3-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-[1-(3-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.017684
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.437813
• LogD (pH = 7.4): 2.436953
• Log P: 2.4378805
• 摩尔折射率: 106.2432 cm^3
• 极化性: 34.39938 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.4
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4