5-acetyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 505152
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCc1c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C20H22N4O3/c1-11-17(12(2)23-18(11)13(3)25)20(26)21-9-15-10-22-24-19(15)14-5-7-16(27-4)8-6-14/h5-8,10,23H,9H2,1-4H3,(H,21,26)(H,22,24)
• InChIKey: SQQYQKXHLRVQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide
• Synonyms: 5-acetyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.508714
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2220082
• LogD (pH = 7.4): 2.222108
• Log P: 2.2221391
• Molar Refractivity: 104.7905 cm^3
• Polarizability: 39.8414 Å^3
• Polar Surface Area: 99.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.75
• LOG S: -3.37
• Polar Surface Area: 99.87 Å^2
• Rotatable Bonds: 6