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

• ChemBase ID: 340125
• Molecular Formular: C22H22FN3O2
• Molecular Mass: 379.4273832
• Monoisotopic Mass: 379.16960518
• SMILES: n1(c2c(cn1)C(NCc1ccc(C(=O)OC)cc1)CCC2)c1c(F)cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C22H22FN3O2/c1-28-22(27)16-11-9-15(10-12-16)13-24-19-6-4-8-20-17(19)14-25-26(20)21-7-3-2-5-18(21)23/h2-3,5,7,9-12,14,19,24H,4,6,8,13H2,1H3
• InChIKey: ZSNHZUFKYDGZTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4424076
• LogD (pH = 7.4): 3.1184382
• Log P: 4.2409515
• Molar Refractivity: 106.7353 cm^3
• Polarizability: 40.992577 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.78
• LOG S: -5.32
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5