N-[(3S,4R)-1-[2-(2H-indazol-2-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 690932
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: n1(nc2c(c1)cccc2)CC(=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)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C17H24N4O3S/c1-3-6-13-9-20(11-16(13)19-25(2,23)24)17(22)12-21-10-14-7-4-5-8-15(14)18-21/h4-5,7-8,10,13,16,19H,3,6,9,11-12H2,1-2H3/t13-,16-/m1/s1
• InChIKey: OQCIEYNUKWPPBN-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(2H-indazol-2-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(indazol-2-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-1-(2H-indazol-2-ylacetyl)-4-propyl-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.535318
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72837144
• LogD (pH = 7.4): 0.7281083
• Log P: 0.72839016
• Molar Refractivity: 105.9194 cm^3
• Polarizability: 38.857193 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -3.52
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5