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

• ChemBase ID: 521082
• Molecular Formular: C21H29FN4O
• Molecular Mass: 372.4795632
• Monoisotopic Mass: 372.23253979
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1ccc(F)cc1)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccc(cc1)F)C(=O)N(C)C)C
• InChI: InChI=1S/C21H29FN4O/c1-14(2)13-26-19-10-9-17(23-12-15-5-7-16(22)8-6-15)11-18(19)20(24-26)21(27)25(3)4/h5-8,14,17,23H,9-13H2,1-4H3
• InChIKey: BUBOJBHSQSRQPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-fluorophenyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-{[(4-fluorophenyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[(4-fluorobenzyl)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): 0.22501644
• LogD (pH = 7.4): 1.5045984
• Log P: 3.351755
• Molar Refractivity: 117.6497 cm^3
• Polarizability: 40.044952 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: 2.27
• LOG S: -4.79
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5