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

• ChemBase ID: 824275
• Molecular Formular: C14H15FN4O3
• Molecular Mass: 306.2923032
• Monoisotopic Mass: 306.11281858
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N[C@H](C(=O)N)C
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1n[nH]c(c1)COc1ccccc1F)C
• InChI: InChI=1S/C14H15FN4O3/c1-8(13(16)20)17-14(21)11-6-9(18-19-11)7-22-12-5-3-2-4-10(12)15/h2-6,8H,7H2,1H3,(H2,16,20)(H,17,21)(H,18,19)/t8-/m0/s1
• InChIKey: BVLJWHFSJQPZGV-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.100438
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.60679877
• LogD (pH = 7.4): 0.5985465
• Log P: 0.60690635
• Molar Refractivity: 76.9189 cm^3
• Polarizability: 28.628273 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.37
• LOG S: -2.43
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 6