N-[(3R,4S)-4-propyl-1-(1H-1,2,3-triazole-5-carbonyl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 320528
• Molecular Formular: C11H19N5O3S
• Molecular Mass: 301.36526
• Monoisotopic Mass: 301.12086049
• SMILES: N1(C(=O)c2[nH]nnc2)C[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)c1[nH]nnc1
• InChI: InChI=1S/C11H19N5O3S/c1-3-4-8-6-16(7-10(8)14-20(2,18)19)11(17)9-5-12-15-13-9/h5,8,10,14H,3-4,6-7H2,1-2H3,(H,12,13,15)/t8-,10-/m0/s1
• InChIKey: XKPVPDYCJXBBBM-WPRPVWTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-propyl-1-(1H-1,2,3-triazole-5-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-4-propyl-1-(3H-1,2,3-triazole-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3R*,4S*)-4-propyl-1-(1H-1,2,3-triazol-5-ylcarbonyl)-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.130741
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1407347
• LogD (pH = 7.4): -2.1814673
• Log P: -1.0518881
• Molar Refractivity: 74.0313 cm^3
• Polarizability: 28.576006 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.07
• LOG S: -1.79
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 4