{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[1-(3-fluorophenyl)propan-2-yl]amine

• ChemBase ID: 361915
• Molecular Formular: C16H20FN3
• Molecular Mass: 273.3485032
• Monoisotopic Mass: 273.16412588
• SMILES: n1[nH]c2c(c1CNC(Cc1cc(F)ccc1)C)CCC2
• Canonical SMILES: CC(Cc1cccc(c1)F)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H20FN3/c1-11(8-12-4-2-5-13(17)9-12)18-10-16-14-6-3-7-15(14)19-20-16/h2,4-5,9,11,18H,3,6-8,10H2,1H3,(H,19,20)
• InChIKey: MPHUUOOBUFYVQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[1-(3-fluorophenyl)propan-2-yl]amine
• IUPAC Traditional name: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[1-(3-fluorophenyl)propan-2-yl]amine
• Synonyms: 1-(3-fluorophenyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)propan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418377
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.40692848
• LogD (pH = 7.4): 2.054758
• Log P: 3.261441
• Molar Refractivity: 79.3867 cm^3
• Polarizability: 29.830141 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.2
• LOG S: -2.92
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5