methyl 4-{2-amino-3-cyano-5H-chromeno[4,3-b]pyridin-4-yl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 660480
• Molecular Formular: C18H13N5O3
• Molecular Mass: 347.32752
• Monoisotopic Mass: 347.1018393
• SMILES: c1(c2c3c(nc(c2C#N)N)c2c(OC3)cccc2)c(n[nH]c1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1c1c(C#N)c(N)nc2c1COc1c2cccc1
• InChI: InChI=1S/C18H13N5O3/c1-25-18(24)16-11(7-21-23-16)14-10(6-19)17(20)22-15-9-4-2-3-5-13(9)26-8-12(14)15/h2-5,7H,8H2,1H3,(H2,20,22)(H,21,23)
• InChIKey: KHFGNOUUBIFCQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{2-amino-3-cyano-5H-chromeno[4,3-b]pyridin-4-yl}-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-{2-amino-3-cyano-5H-chromeno[4,3-b]pyridin-4-yl}-1H-pyrazole-3-carboxylate
• Synonyms: methyl 4-(2-amino-3-cyano-5H-chromeno[4,3-b]pyridin-4-yl)-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.041684
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1445405
• LogD (pH = 7.4): 2.1435866
• Log P: 2.1445696
• Molar Refractivity: 94.8955 cm^3
• Polarizability: 37.34033 Å^3
• Polar Surface Area: 126.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.28
• LOG S: -5.05
• Polar Surface Area: 126.91 Å^2
• Rotatable Bonds: 3