dimethyl({[(3S,4R)-4-(propan-2-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl]sulfamoyl})amine

• ChemBase ID: 640304
• Molecular Formular: C17H25N5O3S
• Molecular Mass: 379.4771
• Monoisotopic Mass: 379.16781069
• SMILES: c1(C(=O)N2C[C@H]([C@H](NS(=O)(=O)N(C)C)C2)C(C)C)c2n(nc1)cccc2
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)c1cnn2c1cccc2)C
• InChI: InChI=1S/C17H25N5O3S/c1-12(2)14-10-21(11-15(14)19-26(24,25)20(3)4)17(23)13-9-18-22-8-6-5-7-16(13)22/h5-9,12,14-15,19H,10-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: LPNVJTGUKLBVOC-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[(3S,4R)-4-(propan-2-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl]sulfamoyl})amine
• IUPAC Traditional name: {[(3S,4R)-4-isopropyl-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl]sulfamoyl}dimethylamine
• Synonyms: N'-[(3S*,4R*)-4-isopropyl-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)pyrrolidin-3-yl]-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.64847
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.46847314
• LogD (pH = 7.4): 0.46827072
• Log P: 0.46848795
• Molar Refractivity: 110.545 cm^3
• Polarizability: 39.500534 Å^3
• Polar Surface Area: 87.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.02
• LOG S: -3.26
• Polar Surface Area: 87.02 Å^2
• Rotatable Bonds: 3