3-[N-(2-phenylethyl)-1-[4-(1H-pyrazol-3-yl)phenyl]formamido]propanamide

• ChemBase ID: 831717
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: C(=O)(N(CCC(=O)N)CCc1ccccc1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: NC(=O)CCN(C(=O)c1ccc(cc1)c1cc[nH]n1)CCc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c22-20(26)12-15-25(14-11-16-4-2-1-3-5-16)21(27)18-8-6-17(7-9-18)19-10-13-23-24-19/h1-10,13H,11-12,14-15H2,(H2,22,26)(H,23,24)
• InChIKey: JKAUUIZFUAVINK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[N-(2-phenylethyl)-1-[4-(1H-pyrazol-3-yl)phenyl]formamido]propanamide
• IUPAC Traditional name: 3-[N-(2-phenylethyl)-1-[4-(1H-pyrazol-3-yl)phenyl]formamido]propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-N-(2-phenylethyl)-4-(1H-pyrazol-3-yl)benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.746387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.529537
• LogD (pH = 7.4): 2.5296838
• Log P: 2.5296857
• Molar Refractivity: 105.3552 cm^3
• Polarizability: 40.933243 Å^3
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.38
• LOG S: -3.02
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 8