N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 842133
• Molecular Formular: C13H22N4O3S
• Molecular Mass: 314.40378
• Monoisotopic Mass: 314.14126158
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)c2[nH]nc(c2)C)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1[nH]nc(c1)C)S(=O)(=O)C
• InChI: InChI=1S/C13H22N4O3S/c1-4-5-10-7-17(21(3,19)20)8-12(10)14-13(18)11-6-9(2)15-16-11/h6,10,12H,4-5,7-8H2,1-3H3,(H,14,18)(H,15,16)/t10-,12-/m0/s1
• InChIKey: XKRYVXPZICYPNG-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-5-methyl-2H-pyrazole-3-carboxamide
• Synonyms: 3-methyl-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.871838
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5398298
• LogD (pH = 7.4): -0.5410713
• Log P: -0.5396421
• Molar Refractivity: 80.2658 cm^3
• Polarizability: 31.145985 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: 0.16
• LOG S: -2.94
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4