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

• ChemBase ID: 510561
• Molecular Formular: C27H35N5O
• Molecular Mass: 445.5997
• Monoisotopic Mass: 445.28416077
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C27H35N5O/c1-27(2,3)18-11-13-19(14-12-18)32-25-10-6-9-22(21(25)17-28-32)29-26(33)16-15-24-20-7-4-5-8-23(20)30-31-24/h11-14,17,22H,4-10,15-16H2,1-3H3,(H,29,33)(H,30,31)
• InChIKey: MLNQDIQUUVYKGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094046
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.974012
• LogD (pH = 7.4): 4.9749665
• Log P: 4.9749784
• Molar Refractivity: 133.3163 cm^3
• Polarizability: 50.86468 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.65
• LOG S: -7.86
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6