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

• ChemBase ID: 721775
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: n1c(ccn1CCCO)c1cc(c2ncc(cc2)C)ccc1
• Canonical SMILES: OCCCn1ccc(n1)c1cccc(c1)c1ccc(cn1)C
• InChI: InChI=1S/C18H19N3O/c1-14-6-7-17(19-13-14)15-4-2-5-16(12-15)18-8-10-21(20-18)9-3-11-22/h2,4-8,10,12-13,22H,3,9,11H2,1H3
• InChIKey: GIMIELOKOMTIBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[3-(5-methylpyridin-2-yl)phenyl]-1H-pyrazol-1-yl}propan-1-ol
• IUPAC Traditional name: 3-{3-[3-(5-methylpyridin-2-yl)phenyl]pyrazol-1-yl}propan-1-ol
• Synonyms: 3-{3-[3-(5-methyl-2-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): 3.0593362
• LogD (pH = 7.4): 3.13185
• Log P: 3.132864
• Molar Refractivity: 98.5318 cm^3
• Polarizability: 36.062595 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: 3.03
• LOG S: -3.92
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5