N'-(2,4-dimethoxyphenyl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]propanediamide

• ChemBase ID: 658815
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: n1[nH]c(cc1C)CNC(=O)CC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CC(=O)NCc1[nH]nc(c1)C
• InChI: InChI=1S/C16H20N4O4/c1-10-6-11(20-19-10)9-17-15(21)8-16(22)18-13-5-4-12(23-2)7-14(13)24-3/h4-7H,8-9H2,1-3H3,(H,17,21)(H,18,22)(H,19,20)
• InChIKey: ZXQNSXHRAHNMEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2,4-dimethoxyphenyl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]propanediamide
• IUPAC Traditional name: N'-(2,4-dimethoxyphenyl)-N-[(5-methyl-2H-pyrazol-3-yl)methyl]propanediamide
• Synonyms: N-(2,4-dimethoxyphenyl)-N'-[(3-methyl-1H-pyrazol-5-yl)methyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.395152
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.28342268
• LogD (pH = 7.4): 0.28458488
• Log P: 0.28460395
• Molar Refractivity: 89.6794 cm^3
• Polarizability: 33.36026 Å^3
• Polar Surface Area: 105.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.03
• LOG S: -2.91
• Polar Surface Area: 105.34 Å^2
• Rotatable Bonds: 7