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

• ChemBase ID: 774276
• Molecular Formular: C20H27FN4O2
• Molecular Mass: 374.4523832
• Monoisotopic Mass: 374.21180434
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC(CO)(C)C)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: OCC(NC1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C20H27FN4O2/c1-20(2,12-26)23-15-8-9-17-16(10-15)18(24-25(17)3)19(27)22-11-13-4-6-14(21)7-5-13/h4-7,15,23,26H,8-12H2,1-3H3,(H,22,27)
• InChIKey: LLIGGKFNZGKJOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.158008
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2537345
• LogD (pH = 7.4): -0.03394314
• Log P: 1.8908253
• Molar Refractivity: 114.3581 cm^3
• Polarizability: 38.85135 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.9
• LOG S: -4.28
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6