4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide

• ChemBase ID: 660407
• Molecular Formular: C17H21FN4O
• Molecular Mass: 316.3732432
• Monoisotopic Mass: 316.16993953
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NC[C@H]2NC[C@H](C2)F)cc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C17H21FN4O/c1-11-7-12(2)22(21-11)16-5-3-13(4-6-16)17(23)20-10-15-8-14(18)9-19-15/h3-7,14-15,19H,8-10H2,1-2H3,(H,20,23)/t14-,15-/m0/s1
• InChIKey: SKEKDCVQXZEXRQ-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[(2S,4S)-4-fluoro-2-pyrrolidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.391203
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6957562
• LogD (pH = 7.4): -0.17470147
• Log P: 1.3088675
• Molar Refractivity: 87.6974 cm^3
• Polarizability: 33.455456 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.56
• LOG S: -2.84
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4