1-ethyl-N-[(2-fluorophenyl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 445460
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(F)cccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccccc1F)C(=O)N1CCCC1
• InChI: InChI=1S/C21H27FN4O/c1-2-26-19-10-9-16(23-14-15-7-3-4-8-18(15)22)13-17(19)20(24-26)21(27)25-11-5-6-12-25/h3-4,7-8,16,23H,2,5-6,9-14H2,1H3
• InChIKey: BISQBZCHFSKHAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(2-fluorophenyl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-ethyl-N-[(2-fluorophenyl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-ethyl-N-(2-fluorobenzyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06736858
• LogD (pH = 7.4): 1.5213257
• Log P: 2.870057
• Molar Refractivity: 116.1951 cm^3
• Polarizability: 39.3219 Å^3
• Polar Surface Area: 50.16 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: 1.98
• LOG S: -5.05
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4