[5-({[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-(propan-2-yloxy)phenyl]methanol

• ChemBase ID: 388456
• Molecular Formular: C27H35N3O2
• Molecular Mass: 433.5857
• Monoisotopic Mass: 433.27292738
• SMILES: n1(c2c(cn1)C(NCc1cc(c(OC(C)C)cc1)CO)CC(C2)(C)C)c1c(C)cccc1
• Canonical SMILES: OCc1cc(CNC2CC(C)(C)Cc3c2cnn3c2ccccc2C)ccc1OC(C)C
• InChI: InChI=1S/C27H35N3O2/c1-18(2)32-26-11-10-20(12-21(26)17-31)15-28-23-13-27(4,5)14-25-22(23)16-29-30(25)24-9-7-6-8-19(24)3/h6-12,16,18,23,28,31H,13-15,17H2,1-5H3
• InChIKey: VWNPUKVXNZYGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-({[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-(propan-2-yloxy)phenyl]methanol
• IUPAC Traditional name: [5-({[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino}methyl)-2-isopropoxyphenyl]methanol
• Synonyms: [5-({[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)-2-isopropoxyphenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.671855
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1227677
• LogD (pH = 7.4): 3.7253575
• Log P: 5.0436225
• Molar Refractivity: 131.005 cm^3
• Polarizability: 51.055965 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.72
• LOG S: -6.14
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 6