N-[(3S,4R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 860602
• Molecular Formular: C18H25FN4O2S
• Molecular Mass: 380.4801032
• Monoisotopic Mass: 380.16822528
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(Cc2c(n[nH]c2)c2ccc(cc2)F)C1)C(C)C)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C18H25FN4O2S/c1-12(2)16-10-23(11-17(16)22-26(3,24)25)9-14-8-20-21-18(14)13-4-6-15(19)7-5-13/h4-8,12,16-17,22H,9-11H2,1-3H3,(H,20,21)/t16-,17+/m0/s1
• InChIKey: LBGUYTCQYOTGCK-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-((3S*,4R*)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-isopropylpyrrolidin-3-yl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.470677
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.542841
• LogD (pH = 7.4): 1.2285033
• Log P: 2.070619
• Molar Refractivity: 100.3959 cm^3
• Polarizability: 40.417614 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -2.72
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5