4-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-3-fluoropyridine

• ChemBase ID: 582224
• Molecular Formular: C20H18FN5
• Molecular Mass: 347.3888232
• Monoisotopic Mass: 347.15462382
• SMILES: n1n(Cc2n(ccn2)CC)ccc1c1cc(c2c(F)cncc2)ccc1
• Canonical SMILES: CCn1ccnc1Cn1ccc(n1)c1cccc(c1)c1ccncc1F
• InChI: InChI=1S/C20H18FN5/c1-2-25-11-9-23-20(25)14-26-10-7-19(24-26)16-5-3-4-15(12-16)17-6-8-22-13-18(17)21/h3-13H,2,14H2,1H3
• InChIKey: MIIRZMOBNIGDCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-3-fluoropyridine
• IUPAC Traditional name: 4-(3-{1-[(1-ethylimidazol-2-yl)methyl]pyrazol-3-yl}phenyl)-3-fluoropyridine
• Synonyms: 4-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-3-fluoropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4938202
• LogD (pH = 7.4): 3.2204037
• Log P: 3.26609
• Molar Refractivity: 109.461 cm^3
• Polarizability: 39.576813 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.12
• LOG S: -4.39
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5