3-{3-[3-(2-methyl-1,3-benzoxazol-5-yl)phenyl]-1H-pyrazol-1-yl}propan-1-ol

• ChemBase ID: 754519
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: n1c2c(oc1C)ccc(c2)c1cc(c2nn(cc2)CCCO)ccc1
• Canonical SMILES: OCCCn1ccc(n1)c1cccc(c1)c1ccc2c(c1)nc(o2)C
• InChI: InChI=1S/C20H19N3O2/c1-14-21-19-13-16(6-7-20(19)25-14)15-4-2-5-17(12-15)18-8-10-23(22-18)9-3-11-24/h2,4-8,10,12-13,24H,3,9,11H2,1H3
• InChIKey: CRXJVCXUNVBPLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[3-(2-methyl-1,3-benzoxazol-5-yl)phenyl]-1H-pyrazol-1-yl}propan-1-ol
• IUPAC Traditional name: 3-{3-[3-(2-methyl-1,3-benzoxazol-5-yl)phenyl]pyrazol-1-yl}propan-1-ol
• Synonyms: 3-{3-[3-(2-methyl-1,3-benzoxazol-5-yl)phenyl]-1H-pyrazol-1-yl}-1-propanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.5
• Polar Surface Area: 64.08 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.35

JChem

• Molar Refractivity: 107.1253 cm^3
• Polarizability: 40.453804 Å^3
• Polar Surface Area: 64.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.920108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9208245
• LogD (pH = 7.4): 2.9209473
• Log P: 2.920949