N-(4-butanamido-3-methoxyphenyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 575972
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)Nc1cc(c(NC(=O)CCC)cc1)OC
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1OC)NC(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C18H24N4O3/c1-5-6-17(23)20-13-8-7-12(9-16(13)25-4)19-18(24)15-10-14(11(2)3)21-22-15/h7-11H,5-6H2,1-4H3,(H,19,24)(H,20,23)(H,21,22)
• InChIKey: MTUMECUWPZXJEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butanamido-3-methoxyphenyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(4-butanamido-3-methoxyphenyl)-5-isopropyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[4-(butyrylamino)-3-methoxyphenyl]-3-isopropyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.441836
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8892407
• LogD (pH = 7.4): 2.885521
• Log P: 2.8893516
• Molar Refractivity: 99.5034 cm^3
• Polarizability: 36.297092 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.73
• LOG S: -4.04
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7