1-(4-methoxyphenyl)-6,6-dimethyl-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 773224
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: c12c(cnn1c1ccc(cc1)OC)C(NCc1nccs1)CC(C2)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1nccs1
• InChI: InChI=1S/C20H24N4OS/c1-20(2)10-17(22-13-19-21-8-9-26-19)16-12-23-24(18(16)11-20)14-4-6-15(25-3)7-5-14/h4-9,12,17,22H,10-11,13H2,1-3H3
• InChIKey: HKMUXLZXQQGKOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-6,6-dimethyl-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 1-(4-methoxyphenyl)-6,6-dimethyl-N-(1,3-thiazol-2-ylmethyl)-5,7-dihydro-4H-indazol-4-amine
• Synonyms: 1-(4-methoxyphenyl)-6,6-dimethyl-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5897634
• LogD (pH = 7.4): 3.0557148
• Log P: 3.256127
• Molar Refractivity: 104.5159 cm^3
• Polarizability: 40.89211 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.32
• LOG S: -4.37
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 4