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

• ChemBase ID: 348727
• Molecular Formular: C18H13N5O4
• Molecular Mass: 363.32692
• Monoisotopic Mass: 363.09675392
• SMILES: c1(c(n[nH]c1)C(=O)OC)c1c(c(nc(c1)c1ccc(C(=O)O)cc1)N)C#N
• Canonical SMILES: COC(=O)c1n[nH]cc1c1cc(nc(c1C#N)N)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H13N5O4/c1-27-18(26)15-13(8-21-23-15)11-6-14(22-16(20)12(11)7-19)9-2-4-10(5-3-9)17(24)25/h2-6,8H,1H3,(H2,20,22)(H,21,23)(H,24,25)
• InChIKey: SSBIWQOGHLLKHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9373884
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.63306516
• LogD (pH = 7.4): -0.98917127
• Log P: 2.2085965
• Molar Refractivity: 97.1339 cm^3
• Polarizability: 37.882195 Å^3
• Polar Surface Area: 154.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 2.18
• LOG S: -3.98
• Polar Surface Area: 154.98 Å^2
• Rotatable Bonds: 5