N-[(2,5-difluorophenyl)methyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 816641
• Molecular Formular: C20H24F2N4OS
• Molecular Mass: 406.4925664
• Monoisotopic Mass: 406.16388885
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(ccc(c1)F)F)C(=O)N1CCSCC1
• Canonical SMILES: Fc1ccc(c(c1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1)F
• InChI: InChI=1S/C20H24F2N4OS/c1-25-18-5-3-15(23-12-13-10-14(21)2-4-17(13)22)11-16(18)19(24-25)20(27)26-6-8-28-9-7-26/h2,4,10,15,23H,3,5-9,11-12H2,1H3
• InChIKey: YJDPCCOBRWNGCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-difluorophenyl)methyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: N-[(2,5-difluorophenyl)methyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: N-(2,5-difluorobenzyl)-1-methyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19139022
• LogD (pH = 7.4): 1.4827827
• Log P: 2.6113124
• Molar Refractivity: 119.482 cm^3
• Polarizability: 40.268814 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -5.53
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4