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

• ChemBase ID: 457727
• Molecular Formular: C23H27FN4S
• Molecular Mass: 410.5506832
• Monoisotopic Mass: 410.1940461
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1nc3c(s1)CCCC3)CC(C2)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C23H27FN4S/c1-23(2)11-19(25-14-22-27-18-5-3-4-6-21(18)29-22)17-13-26-28(20(17)12-23)16-9-7-15(24)8-10-16/h7-10,13,19,25H,3-6,11-12,14H2,1-2H3
• InChIKey: MKLNKFNSWBGKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.135905
• LogD (pH = 7.4): 4.717972
• Log P: 5.01511
• Molar Refractivity: 115.2656 cm^3
• Polarizability: 44.500217 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.99
• LOG S: -6.52
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4