N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(3S,4R)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]acetamide

• ChemBase ID: 600304
• Molecular Formular: C15H27N5O3S
• Molecular Mass: 357.47158
• Monoisotopic Mass: 357.18346075
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)CC(=O)Nc1cn(nc1C)C
• InChI: InChI=1S/C15H27N5O3S/c1-5-6-12-7-20(9-14(12)18-24(4,22)23)10-15(21)16-13-8-19(3)17-11(13)2/h8,12,14,18H,5-7,9-10H2,1-4H3,(H,16,21)/t12-,14-/m1/s1
• InChIKey: CSOHPCPUMPXMLO-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(3S,4R)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]acetamide
• IUPAC Traditional name: N-(1,3-dimethylpyrazol-4-yl)-2-[(3S,4R)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]acetamide
• Synonyms: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{(3S*,4R*)-3-[(methylsulfonyl)amino]-4-propylpyrrolidin-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5105505
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2547956
• LogD (pH = 7.4): -0.52978927
• Log P: -0.5047507
• Molar Refractivity: 105.0245 cm^3
• Polarizability: 36.446995 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.06
• LOG S: -2.71
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6