1-[3-({[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]ethan-1-one

• ChemBase ID: 547543
• Molecular Formular: C22H22FN3O
• Molecular Mass: 363.4279832
• Monoisotopic Mass: 363.17469056
• SMILES: n1(c2c(cn1)C(NCc1cc(C(=O)C)ccc1)CCC2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc2c1CCCC2NCc1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H22FN3O/c1-15(27)17-7-4-6-16(12-17)13-24-20-9-5-11-21-18(20)14-25-26(21)22-10-3-2-8-19(22)23/h2-4,6-8,10,12,14,20,24H,5,9,11,13H2,1H3
• InChIKey: JNMXEIMPUBGRCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-({[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)phenyl]ethanone
• Synonyms: 1-[3-({[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.060698
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0243189
• LogD (pH = 7.4): 2.7116354
• Log P: 3.7951224
• Molar Refractivity: 105.1128 cm^3
• Polarizability: 40.31006 Å^3
• Polar Surface Area: 46.92 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: 3.25
• LOG S: -4.86
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5