1-(2-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 444355
• Molecular Formular: C17H17FN4S
• Molecular Mass: 328.4070832
• Monoisotopic Mass: 328.11579578
• SMILES: n1(c2c(cn1)C(NCc1nccs1)CCC2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc2c1CCCC2NCc1nccs1
• InChI: InChI=1S/C17H17FN4S/c18-13-4-1-2-6-16(13)22-15-7-3-5-14(12(15)10-21-22)20-11-17-19-8-9-23-17/h1-2,4,6,8-10,14,20H,3,5,7,11H2
• InChIKey: URIOSXJDCUJAQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 1-(2-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: 1-(2-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4210058
• LogD (pH = 7.4): 2.8107548
• Log P: 2.969434
• Molar Refractivity: 89.2454 cm^3
• Polarizability: 34.359818 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -4.02
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4