N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 533492
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)c1cc(=O)[nH][nH]1)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NC(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C16H17N5O2/c1-10(18-16(23)14-8-15(22)20-19-14)13-9-17-21(11(13)2)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,18,23)(H2,19,20,22)
• InChIKey: RCRNETDTJLPVKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-5-oxo-1,2-dihydropyrazole-3-carboxamide
• 别名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.95756
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.09376857
• LogD (pH = 7.4): -0.53661984
• Log P: 0.66395843
• 摩尔折射率: 98.2086 cm^3
• 极化性: 32.80328 Å^3
• 极化表面积: 88.05 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: 3
• Log P: 1.09
• LOG S: -2.4
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 4