3-fluoro-N-(1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 517350
• Molecular Formular: C22H23FN4O4
• Molecular Mass: 426.4408232
• Monoisotopic Mass: 426.17033346
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2oc(cc2)COC)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C22H23FN4O4/c1-30-14-18-5-6-19(31-18)22(29)26-11-8-17(9-12-26)27-20(7-10-24-27)25-21(28)15-3-2-4-16(23)13-15/h2-7,10,13,17H,8-9,11-12,14H2,1H3,(H,25,28)
• InChIKey: NHGCDUJRTQYQCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-(1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC Traditional name: 3-fluoro-N-(2-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• Synonyms: 3-fluoro-N-(1-{1-[5-(methoxymethyl)-2-furoyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.07117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6888127
• LogD (pH = 7.4): 1.6888813
• Log P: 1.6888831
• Molar Refractivity: 124.1929 cm^3
• Polarizability: 41.663696 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.77
• LOG S: -6.12
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 5