N-[(3S,4R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 690083
• Molecular Formular: C18H25FN4O2S
• Molecular Mass: 380.4801032
• Monoisotopic Mass: 380.16822528
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C18H25FN4O2S/c1-3-4-14-10-23(12-17(14)22-26(2,24)25)11-15-9-20-21-18(15)13-5-7-16(19)8-6-13/h5-9,14,17,22H,3-4,10-12H2,1-2H3,(H,20,21)/t14-,17-/m1/s1
• InChIKey: HQDHRTQAYVBGBT-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-((3S*,4R*)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-propyl-3-pyrrolidinyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.594306
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2649033
• LogD (pH = 7.4): 1.5001304
• Log P: 2.2281685
• Molar Refractivity: 100.4483 cm^3
• Polarizability: 40.417614 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -2.87
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6