2,4-dimethoxy-6-[3-(1H-pyrazol-1-yl)phenyl]-1,3,5-triazine

• ChemBase ID: 626087
• Molecular Formular: C14H13N5O2
• Molecular Mass: 283.28532
• Monoisotopic Mass: 283.10692468
• SMILES: n1c(nc(nc1OC)OC)c1cc(n2nccc2)ccc1
• Canonical SMILES: COc1nc(OC)nc(n1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C14H13N5O2/c1-20-13-16-12(17-14(18-13)21-2)10-5-3-6-11(9-10)19-8-4-7-15-19/h3-9H,1-2H3
• InChIKey: SBWMKOHQRRXUBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxy-6-[3-(1H-pyrazol-1-yl)phenyl]-1,3,5-triazine
• IUPAC Traditional name: 2,4-dimethoxy-6-[3-(pyrazol-1-yl)phenyl]-1,3,5-triazine
• Synonyms: 2,4-dimethoxy-6-[3-(1H-pyrazol-1-yl)phenyl]-1,3,5-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.008303
• LogD (pH = 7.4): 3.0083601
• Log P: 3.0083609
• Molar Refractivity: 89.1128 cm^3
• Polarizability: 30.058956 Å^3
• Polar Surface Area: 74.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.06
• LOG S: -3.88
• Polar Surface Area: 74.95 Å^2
• Rotatable Bonds: 4