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

• ChemBase ID: 544983
• Molecular Formular: C22H26FN5O2
• Molecular Mass: 411.4725432
• Monoisotopic Mass: 411.20705332
• SMILES: c12c(nn(c1CCC(C2)N(Cc1onc(c1)C)C)C)C(=O)NCc1c(F)cccc1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1F)Cc1onc(c1)C
• InChI: InChI=1S/C22H26FN5O2/c1-14-10-17(30-26-14)13-27(2)16-8-9-20-18(11-16)21(25-28(20)3)22(29)24-12-15-6-4-5-7-19(15)23/h4-7,10,16H,8-9,11-13H2,1-3H3,(H,24,29)
• InChIKey: NFHFZCLGOKQDHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.167519
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09865446
• LogD (pH = 7.4): 1.669463
• Log P: 2.4072132
• Molar Refractivity: 124.8271 cm^3
• Polarizability: 41.902855 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.4
• LOG S: -5.36
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6