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

• ChemBase ID: 414491
• Molecular Formular: C18H15N5O2
• Molecular Mass: 333.344
• Monoisotopic Mass: 333.12257475
• SMILES: c1(c2nc(c(c(c2)c2ccc(C(=O)O)cc2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)C(=O)O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C18H15N5O2/c1-9-16(10(2)23-22-9)15-7-13(14(8-19)17(20)21-15)11-3-5-12(6-4-11)18(24)25/h3-7H,1-2H3,(H2,20,21)(H,22,23)(H,24,25)
• InChIKey: HYVGWXCOFBWWNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-amino-3-cyano-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-4-yl]benzoic acid
• IUPAC Traditional name: 4-[2-amino-3-cyano-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-4-yl]benzoic acid
• Synonyms: 4-[2-amino-3-cyano-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridin-4-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.055723
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.84747183
• LogD (pH = 7.4): -0.80387884
• Log P: 2.006252
• Molar Refractivity: 95.2218 cm^3
• Polarizability: 36.968517 Å^3
• Polar Surface Area: 128.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.62
• LOG S: -4.99
• Polar Surface Area: 128.68 Å^2
• Rotatable Bonds: 3