(2S)-2-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]formamido}-4-methylpentanoic acid

• ChemBase ID: 576259
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C17H21N3O4/c1-10(2)8-15(17(22)23)18-16(21)14-9-13(19-20-14)11-4-6-12(24-3)7-5-11/h4-7,9-10,15H,8H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t15-/m0/s1
• InChIKey: ZYIYWAFFXGGIDY-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]formamido}-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-{[5-(4-methoxyphenyl)-2H-pyrazol-3-yl]formamido}-4-methylpentanoic acid
• Synonyms: N-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-L-leucine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6869023
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.63459027
• LogD (pH = 7.4): -0.86714345
• Log P: 2.4480095
• Molar Refractivity: 89.0775 cm^3
• Polarizability: 35.00962 Å^3
• Polar Surface Area: 104.31 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: 1.36
• LOG S: -2.78
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 7