({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase ID: 327732
• Molecular Formular: C19H22FN5O
• Molecular Mass: 355.4092832
• Monoisotopic Mass: 355.18083857
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1nc(no1)Cc1c(F)cccc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C19H22FN5O/c1-25(11-17-14-7-3-5-9-16(14)22-23-17)12-19-21-18(24-26-19)10-13-6-2-4-8-15(13)20/h2,4,6,8H,3,5,7,9-12H2,1H3,(H,22,23)
• InChIKey: TUCZCTRKMAYWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC Traditional name: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• Synonyms: 1-[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5029361
• LogD (pH = 7.4): 3.646356
• Log P: 3.6485283
• Molar Refractivity: 99.398 cm^3
• Polarizability: 36.407867 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -3.95
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6