2,2-dimethyl-N-[1-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide

• ChemBase ID: 587460
• Molecular Formular: C20H28N4O3S
• Molecular Mass: 404.52632
• Monoisotopic Mass: 404.18821178
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2oc(cc2)CSC)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C20H28N4O3S/c1-20(2,3)19(26)22-17-7-10-21-24(17)14-8-11-23(12-9-14)18(25)16-6-5-15(27-16)13-28-4/h5-7,10,14H,8-9,11-13H2,1-4H3,(H,22,26)
• InChIKey: DUOBMFRNRRLHOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-[1-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-[2-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)pyrazol-3-yl]propanamide
• Synonyms: 2,2-dimethyl-N-[1-(1-{5-[(methylthio)methyl]-2-furoyl}-4-piperidinyl)-1H-pyrazol-5-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3784485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.330814
• LogD (pH = 7.4): 2.3308864
• Log P: 2.3308878
• Molar Refractivity: 123.0908 cm^3
• Polarizability: 42.0982 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -6.55
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 5