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

• ChemBase ID: 379621
• Molecular Formular: C21H22FN3O2
• Molecular Mass: 367.4166832
• Monoisotopic Mass: 367.16960518
• SMILES: n1(c2c(cn1)C(NCc1cc(c(cc1)OC)O)CCC2)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1O)CNC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C21H22FN3O2/c1-27-21-10-9-14(11-20(21)26)12-23-17-6-4-8-18-15(17)13-24-25(18)19-7-3-2-5-16(19)22/h2-3,5,7,9-11,13,17,23,26H,4,6,8,12H2,1H3
• InChIKey: JKEMRLNKWFQXDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.867817
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1529506
• LogD (pH = 7.4): 2.8758388
• Log P: 3.647075
• Molar Refractivity: 103.1541 cm^3
• Polarizability: 39.69738 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.99
• LOG S: -4.17
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 4