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

• ChemBase编号: 633322
• 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(n2nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]n(c(=O)c1)c1ccccc1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H19N5O2/c1-24(15-16-7-5-10-18(13-16)25-12-6-11-22-25)21(28)19-14-20(27)26(23-19)17-8-3-2-4-9-17/h2-14,23H,15H2,1H3
• InChIKey: WJKXQGMJKICSSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.0129967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.616475
• LogD (pH = 7.4): 0.95571
• Log P: 2.1531327
• 摩尔折射率: 118.2111 cm^3
• 极化性: 40.61133 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 1.76
• LOG S: -3.43
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 5