3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3H,4H-pyrido[2,3-d]pyrimidin-4-one

• ChemBase ID: 433002
• Molecular Formular: C17H13N5O
• Molecular Mass: 303.31802
• Monoisotopic Mass: 303.11201006
• SMILES: n1(c(=O)c2c(nc1)nccc2)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: O=c1n(cnc2c1cccn2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C17H13N5O/c23-17-15-3-1-8-18-16(15)19-12-21(17)11-13-4-6-14(7-5-13)22-10-2-9-20-22/h1-10,12H,11H2
• InChIKey: PYCQDNDIWKGQBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3H,4H-pyrido[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-{[4-(pyrazol-1-yl)phenyl]methyl}pyrido[2,3-d]pyrimidin-4-one
• Synonyms: 3-[4-(1H-pyrazol-1-yl)benzyl]pyrido[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1354353
• LogD (pH = 7.4): 2.1354938
• Log P: 2.1354945
• Molar Refractivity: 88.927 cm^3
• Polarizability: 32.596523 Å^3
• Polar Surface Area: 63.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.26
• LOG S: -2.49
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 3