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

• ChemBase编号: 522729
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1cc(=O)n([nH]1)c1ccccc1
• InChI: InChI=1S/C20H18N4O3/c1-27-16-7-8-17-13(10-16)9-14(22-17)12-21-20(26)18-11-19(25)24(23-18)15-5-3-2-4-6-15/h2-11,22-23H,12H2,1H3,(H,21,26)
• InChIKey: OVOURHWGBZXOIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.0464067
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1881806
• LogD (pH = 7.4): 0.50940555
• Log P: 1.7047299
• 摩尔折射率: 112.3799 cm^3
• 极化性: 39.410973 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 1.74
• LOG S: -3.33
• 极化表面积: 91.91 Å^2
• 可自由旋转的化学键: 5