3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

• ChemBase ID: 864835
• Molecular Formular: C24H27N3O2S
• Molecular Mass: 421.55508
• Monoisotopic Mass: 421.18239812
• SMILES: n1(nc(cc1C)C)CCC(=O)NCC1Oc2c(cc(c3ccc(SC)cc3)cc2)C1
• Canonical SMILES: CSc1ccc(cc1)c1ccc2c(c1)CC(O2)CNC(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C24H27N3O2S/c1-16-12-17(2)27(26-16)11-10-24(28)25-15-21-14-20-13-19(6-9-23(20)29-21)18-4-7-22(30-3)8-5-18/h4-9,12-13,21H,10-11,14-15H2,1-3H3,(H,25,28)
• InChIKey: RBMFFDDJZCHOBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({5-[4-(methylthio)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.458487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8798838
• LogD (pH = 7.4): 3.8828762
• Log P: 3.8829145
• Molar Refractivity: 133.6326 cm^3
• Polarizability: 48.29962 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.74
• LOG S: -7.35
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6