1-(2-fluorophenyl)-N-(1H-indol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 478822
• Molecular Formular: C22H21FN4
• Molecular Mass: 360.4273432
• Monoisotopic Mass: 360.17502491
• SMILES: n1(c2c(cn1)C(NCc1[nH]c3c(c1)cccc3)CCC2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc2c1CCCC2NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H21FN4/c23-18-7-2-4-10-22(18)27-21-11-5-9-20(17(21)14-25-27)24-13-16-12-15-6-1-3-8-19(15)26-16/h1-4,6-8,10,12,14,20,24,26H,5,9,11,13H2
• InChIKey: WPLDTUOIIKEORV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-N-(1H-indol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 1-(2-fluorophenyl)-N-(1H-indol-2-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: 1-(2-fluorophenyl)-N-(1H-indol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.665523
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5466025
• LogD (pH = 7.4): 3.2536263
• Log P: 4.256238
• Molar Refractivity: 105.674 cm^3
• Polarizability: 41.81404 Å^3
• Polar Surface Area: 45.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.8
• LOG S: -5.33
• Polar Surface Area: 45.64 Å^2
• Rotatable Bonds: 4