N-[(2-fluorophenyl)methyl]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 491992
• Molecular Formular: C21H29FN4O2
• Molecular Mass: 388.4789632
• Monoisotopic Mass: 388.22745441
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(CO)(C)C)C(=O)NCc1c(F)cccc1
• Canonical SMILES: OCC(CNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1F)(C)C
• InChI: InChI=1S/C21H29FN4O2/c1-21(2,13-27)12-24-15-8-9-18-16(10-15)19(25-26(18)3)20(28)23-11-14-6-4-5-7-17(14)22/h4-7,15,24,27H,8-13H2,1-3H3,(H,23,28)
• InChIKey: LWRRMUYDIXTNKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-(2-fluorobenzyl)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.118513
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.94488335
• LogD (pH = 7.4): 0.16433932
• Log P: 2.2253084
• Molar Refractivity: 118.9258 cm^3
• Polarizability: 40.68609 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.29
• LOG S: -4.57
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7