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

• ChemBase ID: 700249
• Molecular Formular: C15H18N4O4
• Molecular Mass: 318.32782
• Monoisotopic Mass: 318.13280508
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N[C@H](C(=O)N)C
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N[C@H](C(=O)N)C
• InChI: InChI=1S/C15H18N4O4/c1-9(14(16)20)17-15(21)11-7-10(18-19-11)8-23-13-6-4-3-5-12(13)22-2/h3-7,9H,8H2,1-2H3,(H2,16,20)(H,17,21)(H,18,19)/t9-/m0/s1
• InChIKey: UVWCJHRJSKEGEI-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.100442
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.30642557
• LogD (pH = 7.4): 0.29817337
• Log P: 0.30653313
• Molar Refractivity: 83.1657 cm^3
• Polarizability: 31.420284 Å^3
• Polar Surface Area: 119.33 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: -0.55
• LOG S: -2.36
• Polar Surface Area: 119.33 Å^2
• Rotatable Bonds: 7