3-{N-benzyl-1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]formamido}propanamide

• ChemBase ID: 827904
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N(CCC(=O)N)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N(Cc1ccccc1)CCC(=O)N
• InChI: InChI=1S/C21H22N4O3/c1-28-17-9-7-16(8-10-17)18-13-19(24-23-18)21(27)25(12-11-20(22)26)14-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3,(H2,22,26)(H,23,24)
• InChIKey: LVRAFUIRHPUSHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{N-benzyl-1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]formamido}propanamide
• IUPAC Traditional name: 3-{N-benzyl-1-[5-(4-methoxyphenyl)-2H-pyrazol-3-yl]formamido}propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-N-benzyl-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.425426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0032825
• LogD (pH = 7.4): 1.9993774
• Log P: 2.0033543
• Molar Refractivity: 106.9409 cm^3
• Polarizability: 41.604427 Å^3
• Polar Surface Area: 101.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.83
• LOG S: -2.67
• Polar Surface Area: 101.31 Å^2
• Rotatable Bonds: 8