N-{1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide

• ChemBase ID: 603523
• Molecular Formular: C20H22F2N4O2
• Molecular Mass: 388.4110864
• Monoisotopic Mass: 388.1710824
• SMILES: C1(C(C1)(F)F)C(=O)N1CCC(n2c(NC(=O)c3c(C)cccc3)ccn2)CC1
• Canonical SMILES: O=C(C1CC1(F)F)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C20H22F2N4O2/c1-13-4-2-3-5-15(13)18(27)24-17-6-9-23-26(17)14-7-10-25(11-8-14)19(28)16-12-20(16,21)22/h2-6,9,14,16H,7-8,10-12H2,1H3,(H,24,27)
• InChIKey: AAXRUYQYPMBEDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide
• IUPAC Traditional name: N-{2-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-3-yl}-2-methylbenzamide
• Synonyms: N-(1-{1-[(2,2-difluorocyclopropyl)carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.362614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0005946
• LogD (pH = 7.4): 2.0006635
• Log P: 2.000665
• Molar Refractivity: 112.2423 cm^3
• Polarizability: 37.3456 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.34
• LOG S: -3.18
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4