N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase ID: 657963
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCCc1cc(=O)[nH]cn1
• Canonical SMILES: O=C(c1[nH]nc2c1CCCC2)NCCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C14H17N5O2/c20-12-7-9(16-8-17-12)5-6-15-14(21)13-10-3-1-2-4-11(10)18-19-13/h7-8H,1-6H2,(H,15,21)(H,18,19)(H,16,17,20)
• InChIKey: QUZBBSDPGCRSTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC Traditional name: N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• Synonyms: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.426981
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.22634435
• LogD (pH = 7.4): -0.22976832
• Log P: -0.22616565
• Molar Refractivity: 79.4825 cm^3
• Polarizability: 28.538399 Å^3
• Polar Surface Area: 99.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.05
• LOG S: -2.56
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 4