5-{[(5-fluoro-2-methylphenyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 687428
• Molecular Formular: C22H31FN4O
• Molecular Mass: 386.5061432
• Monoisotopic Mass: 386.24818985
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1c(ccc(c1)F)C)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1cc(F)ccc1C)C(=O)N(C)C)C
• InChI: InChI=1S/C22H31FN4O/c1-14(2)13-27-20-9-8-18(11-19(20)21(25-27)22(28)26(4)5)24-12-16-10-17(23)7-6-15(16)3/h6-7,10,14,18,24H,8-9,11-13H2,1-5H3
• InChIKey: HNAJLAMSOKJQOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(5-fluoro-2-methylphenyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{[(5-fluoro-2-methylphenyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[(5-fluoro-2-methylbenzyl)amino]-1-isobutyl-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7400664
• LogD (pH = 7.4): 2.0245945
• Log P: 3.8651762
• Molar Refractivity: 122.6909 cm^3
• Polarizability: 41.807392 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -5.11
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5