(2R)-3-methyl-2-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]formamido}butanamide

• ChemBase ID: 608061
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N[C@@H](C(=O)N)C(C)C
• Canonical SMILES: CC([C@H](C(=O)N)NC(=O)c1cc([nH]n1)COc1ccccc1)C
• InChI: InChI=1S/C16H20N4O3/c1-10(2)14(15(17)21)18-16(22)13-8-11(19-20-13)9-23-12-6-4-3-5-7-12/h3-8,10,14H,9H2,1-2H3,(H2,17,21)(H,18,22)(H,19,20)/t14-/m1/s1
• InChIKey: OCNHZYKVFYXICB-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-methyl-2-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]formamido}butanamide
• IUPAC Traditional name: (2R)-3-methyl-2-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]formamido}butanamide
• Synonyms: N-[(1R)-1-(aminocarbonyl)-2-methylpropyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.099912
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.351592
• LogD (pH = 7.4): 1.3433298
• Log P: 1.3516996
• Molar Refractivity: 85.6981 cm^3
• Polarizability: 32.537678 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.5
• LOG S: -1.93
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 7