1-(3,5-difluorophenyl)-N-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 628905
• Molecular Formular: C20H22F2N4S
• Molecular Mass: 388.4772864
• Monoisotopic Mass: 388.15332416
• SMILES: n1(c2c(cn1)C(NCc1nc(cs1)C(C)C)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NCc1scc(n1)C(C)C
• InChI: InChI=1S/C20H22F2N4S/c1-12(2)18-11-27-20(25-18)10-23-17-4-3-5-19-16(17)9-24-26(19)15-7-13(21)6-14(22)8-15/h6-9,11-12,17,23H,3-5,10H2,1-2H3
• InChIKey: JKSDMNFJGCZCID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluorophenyl)-N-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 1-(3,5-difluorophenyl)-N-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: 1-(3,5-difluorophenyl)-N-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.815675
• LogD (pH = 7.4): 4.2846794
• Log P: 4.487028
• Molar Refractivity: 103.2547 cm^3
• Polarizability: 39.480278 Å^3
• Polar Surface Area: 42.74 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: 4.02
• LOG S: -5.92
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4