3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpropanamide

• ChemBase ID: 380173
• Molecular Formular: C17H20FN5O2
• Molecular Mass: 345.3714032
• Monoisotopic Mass: 345.16010313
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)CCc1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C17H20FN5O2/c1-23(9-12-8-13(10-25-2)22-21-12)17(24)6-5-16-19-14-4-3-11(18)7-15(14)20-16/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: NJODMSPCYZCCNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpropanamide
• IUPAC Traditional name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpropanamide
• Synonyms: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.532963
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.65923136
• LogD (pH = 7.4): 0.89235324
• Log P: 0.8964498
• Molar Refractivity: 91.3569 cm^3
• Polarizability: 35.507572 Å^3
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.66
• LOG S: -2.28
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 7