2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinolin-4-yl)formamido]acetic acid

• ChemBase ID: 793115
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(C(NC(=O)c2c3c(nc(c2)C)c(c(cc3)C)C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: Cc1cc(C(=O)NC(c2c(C)n[nH]c2C)C(=O)O)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C20H22N4O3/c1-9-6-7-14-15(8-10(2)21-17(14)11(9)3)19(25)22-18(20(26)27)16-12(4)23-24-13(16)5/h6-8,18H,1-5H3,(H,22,25)(H,23,24)(H,26,27)
• InChIKey: OGNDWDUHFMUKAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinolin-4-yl)formamido]acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)[(2,7,8-trimethylquinolin-4-yl)formamido]acetic acid
• Synonyms: (3,5-dimethyl-1H-pyrazol-4-yl){[(2,7,8-trimethylquinolin-4-yl)carbonyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.543501
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4472601
• LogD (pH = 7.4): -0.9502293
• Log P: 1.5150555
• Molar Refractivity: 102.4994 cm^3
• Polarizability: 39.18724 Å^3
• Polar Surface Area: 107.97 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: 2.87
• LOG S: -4.32
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 4