{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase ID: 356469
• Molecular Formular: C19H18FN5O
• Molecular Mass: 351.3775232
• Monoisotopic Mass: 351.14953844
• SMILES: n1c([nH]c2c1ccc(c2)OC)CNCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C19H18FN5O/c1-26-15-6-7-16-17(8-15)24-18(23-16)11-21-9-13-10-22-25-19(13)12-2-4-14(20)5-3-12/h2-8,10,21H,9,11H2,1H3,(H,22,25)(H,23,24)
• InChIKey: CIAVDUWNVTVATG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC Traditional name: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]amine
• Synonyms: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.425451
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9052692
• LogD (pH = 7.4): 2.5490458
• Log P: 2.9377828
• Molar Refractivity: 97.2873 cm^3
• Polarizability: 39.370514 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.48
• LOG S: -2.87
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 6