1-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 375639
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NCc1occc1
• Canonical SMILES: CC(c1ccc(cc1)n1ncc2c1CCCC2NCc1ccco1)(C)C
• InChI: InChI=1S/C22H27N3O/c1-22(2,3)16-9-11-17(12-10-16)25-21-8-4-7-20(19(21)15-24-25)23-14-18-6-5-13-26-18/h5-6,9-13,15,20,23H,4,7-8,14H2,1-3H3
• InChIKey: JKVRAPCWLHSUQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 1-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: 1-(4-tert-butylphenyl)-N-(2-furylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6624053
• LogD (pH = 7.4): 4.3110967
• Log P: 4.7000756
• Molar Refractivity: 105.5504 cm^3
• Polarizability: 41.097794 Å^3
• Polar Surface Area: 42.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.47
• LOG S: -5.17
• Polar Surface Area: 42.99 Å^2
• Rotatable Bonds: 5