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

• ChemBase编号: 636425
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N(Cc1cc(n[nH]1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cc(=O)n([nH]1)c1ccccc1)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-25(14-16-12-18(23-22-16)15-8-4-2-5-9-15)21(28)19-13-20(27)26(24-19)17-10-6-3-7-11-17/h2-13,24H,14H2,1H3,(H,22,23)
• InChIKey: XIWWLJNSTCITCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.011065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.786555
• LogD (pH = 7.4): 1.1270219
• Log P: 2.324575
• 摩尔折射率: 118.1785 cm^3
• 极化性: 41.293358 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.52
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 5