[3-({1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase ID: 737676
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: S(=O)(=O)(c1n(nc(c1)C)CC)N1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)S(=O)(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C18H25N3O3S/c1-3-21-18(9-14(2)19-21)25(23,24)20-8-7-16(12-20)10-15-5-4-6-17(11-15)13-22/h4-6,9,11,16,22H,3,7-8,10,12-13H2,1-2H3
• InChIKey: IKTOKTQEAGMGEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-({1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC Traditional name: (3-{[1-(2-ethyl-5-methylpyrazol-3-ylsulfonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• Synonyms: [3-({1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.001338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6137316
• LogD (pH = 7.4): 1.6137508
• Log P: 1.613751
• Molar Refractivity: 109.0306 cm^3
• Polarizability: 38.331753 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -3.06
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5