3-[6-amino-5-cyano-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 735293
• Molecular Formular: C16H15N7O2
• Molecular Mass: 337.336
• Monoisotopic Mass: 337.12872276
• SMILES: c1(c2c(c(nc(c3cc([nH]n3)C(=O)O)c2)N)C#N)c(nn(c1)CC)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(nc1C)CC)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C16H15N7O2/c1-3-23-7-11(8(2)22-23)9-4-12(19-15(18)10(9)6-17)13-5-14(16(24)25)21-20-13/h4-5,7H,3H2,1-2H3,(H2,18,19)(H,20,21)(H,24,25)
• InChIKey: QUZXUVCSMNZUAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-amino-5-cyano-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-[6-amino-5-cyano-4-(1-ethyl-3-methylpyrazol-4-yl)pyridin-2-yl]-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-[6-amino-5-cyano-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-1H-pyrazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5305562
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.7680225
• LogD (pH = 7.4): -2.1387126
• Log P: 0.9855013
• Molar Refractivity: 103.2296 cm^3
• Polarizability: 35.636322 Å^3
• Polar Surface Area: 146.5 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: 1.67
• LOG S: -3.35
• Polar Surface Area: 146.5 Å^2
• Rotatable Bonds: 4