2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-3,5-difluoropyridine

• ChemBase ID: 329798
• Molecular Formular: C15H16F2N4O
• Molecular Mass: 306.3105464
• Monoisotopic Mass: 306.12921759
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2ncc(cc2F)F)CC1
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C15H16F2N4O/c1-9-5-10(2)21(19-9)12-3-4-20(8-12)15(22)14-13(17)6-11(16)7-18-14/h5-7,12H,3-4,8H2,1-2H3
• InChIKey: HCRZWQOQRGESIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-3,5-difluoropyridine
• IUPAC Traditional name: 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-3,5-difluoropyridine
• Synonyms: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-3,5-difluoropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2307655
• LogD (pH = 7.4): 1.2334993
• Log P: 1.2335343
• Molar Refractivity: 88.1339 cm^3
• Polarizability: 28.315231 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.39
• LOG S: -1.77
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2