1-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 541043
• Molecular Formular: C21H24FN5O
• Molecular Mass: 381.4465632
• Monoisotopic Mass: 381.19648863
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)C(=O)N1CCC(CC1)c1nccn1C)C
• InChI: InChI=1S/C21H24FN5O/c1-14-19(15(2)27(24-14)18-6-4-17(22)5-7-18)21(28)26-11-8-16(9-12-26)20-23-10-13-25(20)3/h4-7,10,13,16H,8-9,11-12H2,1-3H3
• InChIKey: IBQOEHZPZPLHHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-4-(1-methylimidazol-2-yl)piperidine
• Synonyms: 1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]carbonyl}-4-(1-methyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6325783
• LogD (pH = 7.4): 2.2960272
• Log P: 2.328663
• Molar Refractivity: 107.3375 cm^3
• Polarizability: 40.079556 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.87
• LOG S: -3.58
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 3