N-[(3R,4S)-4-cyclopropyl-1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 500603
• Molecular Formular: C17H28N4O2S
• Molecular Mass: 352.49482
• Monoisotopic Mass: 352.19329716
• SMILES: c1(c(nn(c1)CCO)C)CN1C[C@@H]([C@@H](NC(=O)CSC)C1)C1CC1
• Canonical SMILES: CSCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cn(nc1C)CCO
• InChI: InChI=1S/C17H28N4O2S/c1-12-14(8-21(19-12)5-6-22)7-20-9-15(13-3-4-13)16(10-20)18-17(23)11-24-2/h8,13,15-16,22H,3-7,9-11H2,1-2H3,(H,18,23)/t15-,16+/m1/s1
• InChIKey: PWCIMVYIFCNMJV-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}pyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-((3R*,4S*)-4-cyclopropyl-1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-3-pyrrolidinyl)-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.04443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.301705
• LogD (pH = 7.4): -0.54412276
• Log P: 0.11459551
• Molar Refractivity: 108.5921 cm^3
• Polarizability: 37.728218 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.07
• LOG S: -3.02
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 8