N-[(3R,4S)-4-(propan-2-yl)-1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 592109
• Molecular Formular: C13H23N5O3S
• Molecular Mass: 329.41842
• Monoisotopic Mass: 329.15216062
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C(=O)CCn2cnnc2)C1)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)CCn1cnnc1)C
• InChI: InChI=1S/C13H23N5O3S/c1-10(2)11-6-18(7-12(11)16-22(3,20)21)13(19)4-5-17-8-14-15-9-17/h8-12,16H,4-7H2,1-3H3/t11-,12+/m1/s1
• InChIKey: YTMHDLUFYFYSEE-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.402516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8508599
• LogD (pH = 7.4): -1.8509653
• Log P: -1.8505795
• Molar Refractivity: 83.6525 cm^3
• Polarizability: 32.420673 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.74
• LOG S: -2.28
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 5