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

• ChemBase ID: 331696
• Molecular Formular: C18H13N5O2
• Molecular Mass: 331.32812
• Monoisotopic Mass: 331.10692468
• SMILES: c1(c2c3c(nc(c2C#N)N)c2c(C3)cccc2)c(n[nH]c1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1c1c(C#N)c(N)nc2c1Cc1c2cccc1
• InChI: InChI=1S/C18H13N5O2/c1-25-18(24)16-13(8-21-23-16)14-11-6-9-4-2-3-5-10(9)15(11)22-17(20)12(14)7-19/h2-5,8H,6H2,1H3,(H2,20,22)(H,21,23)
• InChIKey: HFLNOFGRIAAPET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.067206
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6694093
• LogD (pH = 7.4): 2.6686318
• Log P: 2.6695616
• Molar Refractivity: 93.5569 cm^3
• Polarizability: 36.5906 Å^3
• Polar Surface Area: 117.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.55
• LOG S: -5.17
• Polar Surface Area: 117.68 Å^2
• Rotatable Bonds: 3