N-[(3S,4R)-1-(1H-indazole-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 750387
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C16H22N4O3S/c1-3-6-11-9-20(10-14(11)19-24(2,22)23)16(21)15-12-7-4-5-8-13(12)17-18-15/h4-5,7-8,11,14,19H,3,6,9-10H2,1-2H3,(H,17,18)/t11-,14-/m1/s1
• InChIKey: DZNIRRRTUXSAHR-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(1H-indazole-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-(1H-indazole-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-1-(1H-indazol-3-ylcarbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.03196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.81370246
• LogD (pH = 7.4): 0.8127554
• Log P: 0.8137148
• Molar Refractivity: 91.7525 cm^3
• Polarizability: 36.813084 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: 0.33
• LOG S: -3.35
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4