4-fluoro-N-{2-[(3-propyl-1H-pyrazol-5-yl)formamido]ethyl}benzamide

• ChemBase ID: 642753
• Molecular Formular: C16H19FN4O2
• Molecular Mass: 318.3460632
• Monoisotopic Mass: 318.14920409
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H19FN4O2/c1-2-3-13-10-14(21-20-13)16(23)19-9-8-18-15(22)11-4-6-12(17)7-5-11/h4-7,10H,2-3,8-9H2,1H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: ANZXNHPBOCFJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-{2-[(3-propyl-1H-pyrazol-5-yl)formamido]ethyl}benzamide
• IUPAC Traditional name: 4-fluoro-N-{2-[(5-propyl-2H-pyrazol-3-yl)formamido]ethyl}benzamide
• Synonyms: N-{2-[(4-fluorobenzoyl)amino]ethyl}-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 3
• Log P: 1.63
• LOG S: -2.91
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 1.566813
• LogD (pH = 7.4): 1.5652661
• Log P: 1.5669612
• Molar Refractivity: 85.6979 cm^3
• Polarizability: 31.267517 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.797375
• H Acceptors: 3
• H Donor: 3