2-{[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}-3-(furan-2-yl)propanoic acid

• ChemBase ID: 432633
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC(C(=O)O)Cc1occc1
• Canonical SMILES: CCn1nc(cc1C(=O)NC(C(=O)O)Cc1ccco1)C(C)C
• InChI: InChI=1S/C16H21N3O4/c1-4-19-14(9-12(18-19)10(2)3)15(20)17-13(16(21)22)8-11-6-5-7-23-11/h5-7,9-10,13H,4,8H2,1-3H3,(H,17,20)(H,21,22)
• InChIKey: NSPAJEIMSFEOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}-3-(furan-2-yl)propanoic acid
• IUPAC Traditional name: 2-[(2-ethyl-5-isopropylpyrazol-3-yl)formamido]-3-(furan-2-yl)propanoic acid
• Synonyms: N-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(2-furyl)alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9420867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09248341
• LogD (pH = 7.4): -1.5318348
• Log P: 1.6617427
• Molar Refractivity: 95.0543 cm^3
• Polarizability: 31.606215 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.12
• LOG S: -2.48
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 7