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

• ChemBase ID: 714991
• Molecular Formular: C24H31N5O
• Molecular Mass: 405.53584
• Monoisotopic Mass: 405.25286064
• SMILES: c1(nc(on1)CN(Cc1n[nH]c2c1CCCC2)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C24H31N5O/c1-17-9-11-18(12-10-17)24(13-5-6-14-24)23-25-22(30-28-23)16-29(2)15-21-19-7-3-4-8-20(19)26-27-21/h9-12H,3-8,13-16H2,1-2H3,(H,26,27)
• InChIKey: IJTMVLIHKMOPRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC Traditional name: methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• Synonyms: N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-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): 5.3546553
• LogD (pH = 7.4): 5.4958515
• Log P: 5.4979844
• Molar Refractivity: 131.1925 cm^3
• Polarizability: 45.116833 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.2
• LOG S: -5.57
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6