2-(5-acetylthiophen-3-yl)-N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase ID: 487571
• Molecular Formular: C25H29N3O2S
• Molecular Mass: 435.58166
• Monoisotopic Mass: 435.19804818
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C25H29N3O2S/c1-16(29)23-12-17(15-31-23)13-24(30)27-21-6-5-7-22-20(21)14-26-28(22)19-10-8-18(9-11-19)25(2,3)4/h8-12,14-15,21H,5-7,13H2,1-4H3,(H,27,30)
• InChIKey: DFDBLVYTDLUIKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetylthiophen-3-yl)-N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC Traditional name: 2-(5-acetylthiophen-3-yl)-N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
• Synonyms: 2-(5-acetyl-3-thienyl)-N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.552732
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.60641
• LogD (pH = 7.4): 4.6064897
• Log P: 4.606491
• Molar Refractivity: 125.2307 cm^3
• Polarizability: 48.128445 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.79
• LOG S: -7.33
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 6