3-[(2-fluorophenyl)formamido]-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]propanamide

• ChemBase ID: 604896
• Molecular Formular: C18H24FN5O2
• Molecular Mass: 361.4138632
• Monoisotopic Mass: 361.19140325
• SMILES: c1(ncnn1C)C(NC(=O)CCNC(=O)c1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)CCNC(=O)c1ccccc1F)C
• InChI: InChI=1S/C18H24FN5O2/c1-12(2)10-15(17-21-11-22-24(17)3)23-16(25)8-9-20-18(26)13-6-4-5-7-14(13)19/h4-7,11-12,15H,8-10H2,1-3H3,(H,20,26)(H,23,25)
• InChIKey: KSBXGHKOUYAPNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]propanamide
• Synonyms: 2-fluoro-N-(3-{[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]amino}-3-oxopropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.132545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6838068
• LogD (pH = 7.4): 1.6838404
• Log P: 1.683848
• Molar Refractivity: 107.937 cm^3
• Polarizability: 36.113937 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -3.09
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 8