1-(2-fluorophenyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 482289
• Molecular Formular: C21H24FN5S
• Molecular Mass: 397.5121632
• Monoisotopic Mass: 397.17364501
• SMILES: n1(c2c(cn1)C(NCc1sc(nc1)N1CCCC1)CCC2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc2c1CCCC2NCc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C21H24FN5S/c22-17-6-1-2-8-20(17)27-19-9-5-7-18(16(19)14-25-27)23-12-15-13-24-21(28-15)26-10-3-4-11-26/h1-2,6,8,13-14,18,23H,3-5,7,9-12H2
• InChIKey: XZVGQVQMKDAOLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 1-(2-fluorophenyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: 1-(2-fluorophenyl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8491112
• LogD (pH = 7.4): 3.577891
• Log P: 4.2267985
• Molar Refractivity: 111.1454 cm^3
• Polarizability: 42.1286 Å^3
• Polar Surface Area: 45.98 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: 3.77
• LOG S: -5.63
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 5