N-(1-{[benzyl(butyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

• ChemBase ID: 590808
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)N(Cc1ccccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C25H30N4O3/c1-2-3-15-28(18-21-10-6-4-7-11-21)25(31)20-29-19-22(17-26-29)27-24(30)14-16-32-23-12-8-5-9-13-23/h4-13,17,19H,2-3,14-16,18,20H2,1H3,(H,27,30)
• InChIKey: JICBKTSOEWGTFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[benzyl(butyl)carbamoyl]methyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide
• IUPAC Traditional name: N-(1-{[benzyl(butyl)carbamoyl]methyl}pyrazol-4-yl)-3-phenoxypropanamide
• Synonyms: N-(1-{2-[benzyl(butyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5594802
• LogD (pH = 7.4): 3.5594797
• Log P: 3.5594976
• Molar Refractivity: 136.6723 cm^3
• Polarizability: 47.820816 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true
• Acid pKa: 11.771688

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.43
• LOG S: -5.61
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 10