N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3-(2-fluorophenyl)-3-phenylpropanamide

• ChemBase ID: 318715
• Molecular Formular: C22H25FN4O
• Molecular Mass: 380.4585032
• Monoisotopic Mass: 380.20123966
• SMILES: n1c(n(nc1C)CCCNC(=O)CC(c1c(F)cccc1)c1ccccc1)C
• Canonical SMILES: O=C(CC(c1ccccc1F)c1ccccc1)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C22H25FN4O/c1-16-25-17(2)27(26-16)14-8-13-24-22(28)15-20(18-9-4-3-5-10-18)19-11-6-7-12-21(19)23/h3-7,9-12,20H,8,13-15H2,1-2H3,(H,24,28)
• InChIKey: FTDOTMRYKPZWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3-(2-fluorophenyl)-3-phenylpropanamide
• IUPAC Traditional name: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-3-(2-fluorophenyl)-3-phenylpropanamide
• Synonyms: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-3-(2-fluorophenyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.01531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3820248
• LogD (pH = 7.4): 3.3829658
• Log P: 3.3829777
• Molar Refractivity: 119.6425 cm^3
• Polarizability: 40.8738 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -4.21
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8