2-[(3,5-dimethyl-1-benzofuran-2-yl)formamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 539519
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NC(c1c([nH]nc1C)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H19N3O4/c1-8-5-6-13-12(7-8)9(2)16(25-13)17(22)19-15(18(23)24)14-10(3)20-21-11(14)4/h5-7,15H,1-4H3,(H,19,22)(H,20,21)(H,23,24)
• InChIKey: VOESYUUQSCZYML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-dimethyl-1-benzofuran-2-yl)formamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: [(3,5-dimethyl-1-benzofuran-2-yl)formamido](3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• Synonyms: {[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]amino}(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0632377
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.63651276
• LogD (pH = 7.4): -0.9870113
• Log P: 1.7842494
• Molar Refractivity: 92.7052 cm^3
• Polarizability: 35.213512 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.01
• LOG S: -3.41
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 4