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

• ChemBase ID: 573099
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)NCC1ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)CNC(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C20H23FN4O2/c1-25-19(17-7-2-3-8-18(17)23-25)20(26)22-12-16-11-15(24-27-16)10-13-5-4-6-14(21)9-13/h4-6,9,16H,2-3,7-8,10-12H2,1H3,(H,22,26)
• InChIKey: ALTOSXYLKZJJMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.017051
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0167165
• LogD (pH = 7.4): 3.0189114
• Log P: 3.0189395
• Molar Refractivity: 111.151 cm^3
• Polarizability: 37.417473 Å^3
• Polar Surface Area: 68.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.79
• LOG S: -6.11
• Polar Surface Area: 68.51 Å^2
• Rotatable Bonds: 5