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

• ChemBase ID: 594838
• Molecular Formular: C12H21N5O3S
• Molecular Mass: 315.39184
• Monoisotopic Mass: 315.13651056
• SMILES: S(=O)(=O)(N[C@H]1CN(C(=O)Cn2nccn2)C[C@@H]1CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)Cn1nccn1
• InChI: InChI=1S/C12H21N5O3S/c1-3-4-10-7-16(8-11(10)15-21(2,19)20)12(18)9-17-13-5-6-14-17/h5-6,10-11,15H,3-4,7-9H2,1-2H3/t10-,11-/m0/s1
• InChIKey: RHEDYYMIIZMFMI-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.53531
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3226411
• LogD (pH = 7.4): -1.3229188
• Log P: -1.3226371
• Molar Refractivity: 88.7698 cm^3
• Polarizability: 30.581272 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: -0.11
• LOG S: -2.72
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 5