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

• ChemBase编号: 732507
• 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)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1cc(=O)n([nH]1)c1ccccc1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C21H19N5O2/c27-20-11-19(24-26(20)18-9-5-2-6-10-18)21(28)22-12-17-13-23-25(15-17)14-16-7-3-1-4-8-16/h1-11,13,15,24H,12,14H2,(H,22,28)
• InChIKey: ZOVWBMAYJUMSGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.0484867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4804864
• LogD (pH = 7.4): 0.80076927
• Log P: 1.9959713
• 摩尔折射率: 128.4687 cm^3
• 极化性: 39.858116 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.17
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 6