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

• ChemBase ID: 820842
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N[C@H](C(=O)N)C(C)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N[C@H](C(=O)N)C(C)C
• InChI: InChI=1S/C17H22N4O4/c1-10(2)15(16(18)22)19-17(23)14-7-11(20-21-14)9-25-13-6-4-5-12(8-13)24-3/h4-8,10,15H,9H2,1-3H3,(H2,18,22)(H,19,23)(H,20,21)/t15-/m0/s1
• InChIKey: AQDRYSBNRPXGPX-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.099912
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1939206
• LogD (pH = 7.4): 1.1856585
• Log P: 1.1940284
• Molar Refractivity: 92.1613 cm^3
• Polarizability: 35.079197 Å^3
• Polar Surface Area: 119.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.3
• LOG S: -3.29
• Polar Surface Area: 119.33 Å^2
• Rotatable Bonds: 8