N-methyl-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide

• ChemBase ID: 392829
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(nc(on1)CCC(=O)N(Cc1n[nH]c2c1CCCC2)C)c1c(C)cccc1
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C21H25N5O2/c1-14-7-3-4-8-15(14)21-22-19(28-25-21)11-12-20(27)26(2)13-18-16-9-5-6-10-17(16)23-24-18/h3-4,7-8H,5-6,9-13H2,1-2H3,(H,23,24)
• InChIKey: URKTWZZGFKJHKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
• IUPAC Traditional name: N-methyl-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
• Synonyms: N-methyl-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6226084
• LogD (pH = 7.4): 3.622719
• Log P: 3.6227205
• Molar Refractivity: 119.3675 cm^3
• Polarizability: 40.778175 Å^3
• Polar Surface Area: 87.91 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: 1.69
• LOG S: -3.4
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 6