N-[(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide

• ChemBase ID: 386287
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: n1(nc(cc1C)C)C1CN(Cc2oc(CN(S(=O)(=O)C)C)cc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C17H26N4O3S/c1-13-9-14(2)21(18-13)15-7-8-20(10-15)12-17-6-5-16(24-17)11-19(3)25(4,22)23/h5-6,9,15H,7-8,10-12H2,1-4H3
• InChIKey: CIMVHXQGWORIKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• IUPAC Traditional name: N-[(5-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• Synonyms: N-[(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-furyl)methyl]-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4783092
• LogD (pH = 7.4): -0.70623267
• Log P: 0.066934556
• Molar Refractivity: 108.5842 cm^3
• Polarizability: 37.912476 Å^3
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.32
• LOG S: -1.99
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 5