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

• ChemBase ID: 864964
• Molecular Formular: C21H28F2N4O
• Molecular Mass: 390.4700264
• Monoisotopic Mass: 390.22311798
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1c(ccc(c1)F)F)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1cc(F)ccc1F)C(=O)N(C)C)C
• InChI: InChI=1S/C21H28F2N4O/c1-13(2)12-27-19-8-6-16(10-17(19)20(25-27)21(28)26(3)4)24-11-14-9-15(22)5-7-18(14)23/h5,7,9,13,16,24H,6,8,10-12H2,1-4H3
• InChIKey: HAEVWLSCKWTYGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2,5-difluorophenyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{[(2,5-difluorophenyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[(2,5-difluorobenzyl)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): 0.69277394
• LogD (pH = 7.4): 2.3674002
• Log P: 3.4944568
• Molar Refractivity: 117.8661 cm^3
• Polarizability: 39.747154 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: 2.42
• LOG S: -5.22
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5