(2R)-2-{[5-(3-acetylphenoxymethyl)-1H-pyrazol-3-yl]formamido}propanamide

• ChemBase ID: 582848
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N[C@@H](C(=O)N)C
• Canonical SMILES: C[C@H](C(=O)N)NC(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C16H18N4O4/c1-9(15(17)22)18-16(23)14-7-12(19-20-14)8-24-13-5-3-4-11(6-13)10(2)21/h3-7,9H,8H2,1-2H3,(H2,17,22)(H,18,23)(H,19,20)/t9-/m1/s1
• InChIKey: FOMUWHTXUOFGEA-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[5-(3-acetylphenoxymethyl)-1H-pyrazol-3-yl]formamido}propanamide
• IUPAC Traditional name: (2R)-2-{[5-(3-acetylphenoxymethyl)-1H-pyrazol-3-yl]formamido}propanamide
• Synonyms: 5-[(3-acetylphenoxy)methyl]-N-[(1R)-2-amino-1-methyl-2-oxoethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.100487
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.021744361
• LogD (pH = 7.4): 0.013493027
• Log P: 0.021851925
• Molar Refractivity: 87.1053 cm^3
• Polarizability: 32.633747 Å^3
• Polar Surface Area: 127.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.67
• LOG S: -2.35
• Polar Surface Area: 127.17 Å^2
• Rotatable Bonds: 7