1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}cyclopropan-1-amine

• ChemBase ID: 861637
• Molecular Formular: C18H21FN4O
• Molecular Mass: 328.3839432
• Monoisotopic Mass: 328.16993953
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2(CC2)N)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1(N)CC1
• InChI: InChI=1S/C18H21FN4O/c19-14-3-1-2-13(10-14)15-11-21-22-16(15)12-4-8-23(9-5-12)17(24)18(20)6-7-18/h1-3,10-12H,4-9,20H2,(H,21,22)
• InChIKey: HSUWBKUSUQWBMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• IUPAC Traditional name: 1-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}cyclopropan-1-amine
• Synonyms: 1-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)cyclopropanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1865417
• LogD (pH = 7.4): 0.4735894
• Log P: 1.3939935
• Molar Refractivity: 90.6501 cm^3
• Polarizability: 35.584328 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.45
• LOG S: -2.83
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3