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

• ChemBase ID: 734264
• Molecular Formular: C19H18N6O2
• Molecular Mass: 362.38522
• Monoisotopic Mass: 362.14912385
• SMILES: c1(c(nn(c1C)CCC(=O)O)C)c1nc(c(c(c1)c1cnccc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1)c1c(C)nn(c1C)CCC(=O)O
• InChI: InChI=1S/C19H18N6O2/c1-11-18(12(2)25(24-11)7-5-17(26)27)16-8-14(13-4-3-6-22-10-13)15(9-20)19(21)23-16/h3-4,6,8,10H,5,7H2,1-2H3,(H2,21,23)(H,26,27)
• InChIKey: SWBZHUIJOKQQBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.048433
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.029314594
• LogD (pH = 7.4): -1.7069119
• Log P: 0.55644596
• Molar Refractivity: 111.8087 cm^3
• Polarizability: 39.778416 Å^3
• Polar Surface Area: 130.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.21
• LOG S: -3.6
• Polar Surface Area: 130.71 Å^2
• Rotatable Bonds: 5