2-[3,5-dimethyl-4-(2,3,6-trimethylquinoline-4-amido)-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 637503
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1(nc(c(c1C)NC(=O)c1c2c(nc(c1C)C)ccc(c2)C)C)CC(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)Nc1c(C)nn(c1C)CC(=O)O)c(c(n2)C)C
• InChI: InChI=1S/C20H22N4O3/c1-10-6-7-16-15(8-10)18(11(2)12(3)21-16)20(27)22-19-13(4)23-24(14(19)5)9-17(25)26/h6-8H,9H2,1-5H3,(H,22,27)(H,25,26)
• InChIKey: GCXMXUXYASKXOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-dimethyl-4-(2,3,6-trimethylquinoline-4-amido)-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [3,5-dimethyl-4-(2,3,6-trimethylquinoline-4-amido)pyrazol-1-yl]acetic acid
• Synonyms: (3,5-dimethyl-4-{[(2,3,6-trimethylquinolin-4-yl)carbonyl]amino}-1H-pyrazol-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6390917
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5809314
• LogD (pH = 7.4): -0.7705685
• Log P: 2.079008
• Molar Refractivity: 114.9159 cm^3
• Polarizability: 39.373875 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.49
• LOG S: -3.14
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 4