N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(methylsulfanyl)propanamide

• ChemBase ID: 515242
• Molecular Formular: C21H29N3OS
• Molecular Mass: 371.53946
• Monoisotopic Mass: 371.20313356
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCSC
• Canonical SMILES: CSCCC(=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H29N3OS/c1-21(2,3)15-8-10-16(11-9-15)24-19-7-5-6-18(17(19)14-22-24)23-20(25)12-13-26-4/h8-11,14,18H,5-7,12-13H2,1-4H3,(H,23,25)
• InChIKey: LSJGAJQDCPSHOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(methylsulfanyl)propanamide
• IUPAC Traditional name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(methylsulfanyl)propanamide
• Synonyms: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(methylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.224377
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3596845
• LogD (pH = 7.4): 4.3597646
• Log P: 4.3597655
• Molar Refractivity: 110.2973 cm^3
• Polarizability: 42.892094 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.51
• LOG S: -6.61
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5