N-[4-fluoro-3-({[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]carbamoyl}amino)phenyl]propanamide

• ChemBase ID: 371933
• Molecular Formular: C17H23FN6O2
• Molecular Mass: 362.4019232
• Monoisotopic Mass: 362.18665223
• SMILES: c1(ncnn1CCC)C(NC(=O)Nc1cc(NC(=O)CC)ccc1F)C
• Canonical SMILES: CCCn1ncnc1C(NC(=O)Nc1cc(ccc1F)NC(=O)CC)C
• InChI: InChI=1S/C17H23FN6O2/c1-4-8-24-16(19-10-20-24)11(3)21-17(26)23-14-9-12(6-7-13(14)18)22-15(25)5-2/h6-7,9-11H,4-5,8H2,1-3H3,(H,22,25)(H2,21,23,26)
• InChIKey: YSQUDQQSXAJTMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-fluoro-3-({[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]carbamoyl}amino)phenyl]propanamide
• IUPAC Traditional name: N-[4-fluoro-3-({[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)phenyl]propanamide
• Synonyms: N-{4-fluoro-3-[({[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]amino}carbonyl)amino]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.369441
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.16907
• LogD (pH = 7.4): 2.1690648
• Log P: 2.1691093
• Molar Refractivity: 109.9843 cm^3
• Polarizability: 35.62512 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.08
• LOG S: -3.62
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 7