1-(4-{[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}piperidin-1-yl)ethan-1-one

• ChemBase ID: 662039
• Molecular Formular: C24H34N4O
• Molecular Mass: 394.55296
• Monoisotopic Mass: 394.27326173
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C24H34N4O/c1-17(29)27-14-12-19(13-15-27)26-22-6-5-7-23-21(22)16-25-28(23)20-10-8-18(9-11-20)24(2,3)4/h8-11,16,19,22,26H,5-7,12-15H2,1-4H3
• InChIKey: QSWQEWQORBMSFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}piperidin-1-yl)ethanone
• Synonyms: N-(1-acetyl-4-piperidinyl)-1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.008325545
• LogD (pH = 7.4): 1.1626829
• Log P: 3.1690564
• Molar Refractivity: 118.2692 cm^3
• Polarizability: 46.16119 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -4.58
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4