3-(furan-2-yl)-2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)formamido]propanoic acid

• ChemBase ID: 622531
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: c1(C(=O)NC(C(=O)O)Cc2occc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC(C(=O)O)Cc1ccco1)C
• InChI: InChI=1S/C15H19N3O4/c1-3-6-18-9-12(10(2)17-18)14(19)16-13(15(20)21)8-11-5-4-7-22-11/h4-5,7,9,13H,3,6,8H2,1-2H3,(H,16,19)(H,20,21)
• InChIKey: FRQOAXJOZFPIQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)formamido]propanoic acid
• IUPAC Traditional name: 3-(furan-2-yl)-2-[(3-methyl-1-propylpyrazol-4-yl)formamido]propanoic acid
• Synonyms: 3-(2-furyl)-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]alanine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7142894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7776082
• LogD (pH = 7.4): -2.2844532
• Log P: 0.8971118
• Molar Refractivity: 90.4994 cm^3
• Polarizability: 29.778856 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: 1.39
• LOG S: -2.61
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 7