1-(3-fluorophenyl)-6,6-dimethyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 585480
• Molecular Formular: C20H26FN3S
• Molecular Mass: 359.5039432
• Monoisotopic Mass: 359.18314707
• SMILES: c12c(C(NC3CCSCC3)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC1CCSCC1
• InChI: InChI=1S/C20H26FN3S/c1-20(2)11-18(23-15-6-8-25-9-7-15)17-13-22-24(19(17)12-20)16-5-3-4-14(21)10-16/h3-5,10,13,15,18,23H,6-9,11-12H2,1-2H3
• InChIKey: SYVFYLPDGXJQRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-6,6-dimethyl-N-(thian-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 1-(3-fluorophenyl)-6,6-dimethyl-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine
• Synonyms: 1-(3-fluorophenyl)-6,6-dimethyl-N-(tetrahydro-2H-thiopyran-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7626786
• LogD (pH = 7.4): 1.7538455
• Log P: 3.952728
• Molar Refractivity: 103.5742 cm^3
• Polarizability: 40.361816 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.37
• LOG S: -5.52
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3