2-{4-[6-amino-5-cyano-4-(4-hydroxy-3-methylphenyl)pyridin-2-yl]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid

• ChemBase ID: 569317
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: n1(nc(c(c1C)c1nc(c(c(c1)c1cc(c(cc1)O)C)C#N)N)C)CC(=O)O
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)C)O)c1c(C)nn(c1C)CC(=O)O
• InChI: InChI=1S/C20H19N5O3/c1-10-6-13(4-5-17(10)26)14-7-16(23-20(22)15(14)8-21)19-11(2)24-25(12(19)3)9-18(27)28/h4-7,26H,9H2,1-3H3,(H2,22,23)(H,27,28)
• InChIKey: QEOXYJDOJQKJHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[6-amino-5-cyano-4-(4-hydroxy-3-methylphenyl)pyridin-2-yl]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid
• IUPAC Traditional name: {4-[6-amino-5-cyano-4-(4-hydroxy-3-methylphenyl)pyridin-2-yl]-3,5-dimethylpyrazol-1-yl}acetic acid
• Synonyms: {4-[6-amino-5-cyano-4-(4-hydroxy-3-methylphenyl)pyridin-2-yl]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6541057
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.54382205
• LogD (pH = 7.4): -0.8679576
• Log P: 2.1420107
• Molar Refractivity: 116.2883 cm^3
• Polarizability: 41.196274 Å^3
• Polar Surface Area: 138.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 3.02
• LOG S: -3.82
• Polar Surface Area: 138.05 Å^2
• Rotatable Bonds: 4