4-fluoro-N-(2-{[3-(1H-pyrazol-1-ylmethyl)phenyl]formamido}ethyl)benzamide

• ChemBase ID: 835597
• Molecular Formular: C20H19FN4O2
• Molecular Mass: 366.3888632
• Monoisotopic Mass: 366.14920409
• SMILES: n1(nccc1)Cc1cc(C(=O)NCCNC(=O)c2ccc(cc2)F)ccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H19FN4O2/c21-18-7-5-16(6-8-18)19(26)22-10-11-23-20(27)17-4-1-3-15(13-17)14-25-12-2-9-24-25/h1-9,12-13H,10-11,14H2,(H,22,26)(H,23,27)
• InChIKey: HBPXMEOQDAVEBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(2-{[3-(1H-pyrazol-1-ylmethyl)phenyl]formamido}ethyl)benzamide
• IUPAC Traditional name: 4-fluoro-N-(2-{[3-(pyrazol-1-ylmethyl)phenyl]formamido}ethyl)benzamide
• Synonyms: N-{2-[(4-fluorobenzoyl)amino]ethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.520734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2185109
• LogD (pH = 7.4): 2.218633
• Log P: 2.2186346
• Molar Refractivity: 111.8296 cm^3
• Polarizability: 37.120068 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.1
• LOG S: -3.67
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7