N-[(3S,4R)-1-(3-phenyl-1H-pyrazole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 546573
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: c1(C(=O)N2C[C@H]([C@H](NS(=O)(=O)C)C2)C(C)C)cc(n[nH]1)c1ccccc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C18H24N4O3S/c1-12(2)14-10-22(11-17(14)21-26(3,24)25)18(23)16-9-15(19-20-16)13-7-5-4-6-8-13/h4-9,12,14,17,21H,10-11H2,1-3H3,(H,19,20)/t14-,17+/m0/s1
• InChIKey: GJAXNCCVDTYNOT-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(3-phenyl-1H-pyrazole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-(5-phenyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-4-isopropyl-1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.336025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2044337
• LogD (pH = 7.4): 1.1996678
• Log P: 1.2045138
• Molar Refractivity: 100.3861 cm^3
• Polarizability: 40.242172 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.55
• LOG S: -2.41
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4