N-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 352276
• Molecular Formular: C23H24FN5
• Molecular Mass: 389.4685632
• Monoisotopic Mass: 389.20157401
• SMILES: n1(c2c(cn1)C(NCc1nc3c(n1CC)cccc3)CCC2)c1c(F)cccc1
• Canonical SMILES: CCn1c(CNC2CCCc3c2cnn3c2ccccc2F)nc2c1cccc2
• InChI: InChI=1S/C23H24FN5/c1-2-28-22-12-6-4-9-19(22)27-23(28)15-25-18-10-7-13-20-16(18)14-26-29(20)21-11-5-3-8-17(21)24/h3-6,8-9,11-12,14,18,25H,2,7,10,13,15H2,1H3
• InChIKey: DMBLXRMPLCVMAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: N-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: N-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3246784
• LogD (pH = 7.4): 3.8930647
• Log P: 4.1773834
• Molar Refractivity: 112.5928 cm^3
• Polarizability: 44.513916 Å^3
• Polar Surface Area: 47.67 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: 3.78
• LOG S: -5.25
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 4