3-{3-[3-(3-fluoropyridin-4-yl)phenyl]-1H-pyrazol-1-yl}propan-1-ol

• ChemBase ID: 501528
• Molecular Formular: C17H16FN3O
• Molecular Mass: 297.3268432
• Monoisotopic Mass: 297.12774037
• SMILES: n1c(ccn1CCCO)c1cc(c2c(F)cncc2)ccc1
• Canonical SMILES: OCCCn1ccc(n1)c1cccc(c1)c1ccncc1F
• InChI: InChI=1S/C17H16FN3O/c18-16-12-19-7-5-15(16)13-3-1-4-14(11-13)17-6-9-21(20-17)8-2-10-22/h1,3-7,9,11-12,22H,2,8,10H2
• InChIKey: IBHUWHCDYNNMPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[3-(3-fluoropyridin-4-yl)phenyl]-1H-pyrazol-1-yl}propan-1-ol
• IUPAC Traditional name: 3-{3-[3-(3-fluoropyridin-4-yl)phenyl]pyrazol-1-yl}propan-1-ol
• Synonyms: 3-{3-[3-(3-fluoro-4-pyridinyl)phenyl]-1H-pyrazol-1-yl}-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.920108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3741488
• LogD (pH = 7.4): 2.3762672
• Log P: 2.3762941
• Molar Refractivity: 94.079 cm^3
• Polarizability: 33.863453 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -3.54
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5