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

• ChemBase编号: 367771
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)c1c[nH]c(=O)cc1
• Canonical SMILES: Cc1cccc(c1)Cn1nc(cc1NC(=O)c1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C18H18N4O2/c1-12-4-3-5-14(8-12)11-22-16(9-13(2)21-22)20-18(24)15-6-7-17(23)19-10-15/h3-10H,11H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: SSEQIGQDNJFCRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.082692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.772081
• LogD (pH = 7.4): 1.7725465
• Log P: 1.7726334
• 摩尔折射率: 104.7238 cm^3
• 极化性: 34.264862 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: 1.26
• LOG S: -2.63
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4