methyl 3-{[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]amino}propanoate

• ChemBase ID: 314539
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: n1c(nncc1c1ccc(cc1)C1CCCCC1)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNc1nncc(n1)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C19H24N4O2/c1-25-18(24)11-12-20-19-22-17(13-21-23-19)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h7-10,13-14H,2-6,11-12H2,1H3,(H,20,22,23)
• InChIKey: HAPKGANBAHJUIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]amino}propanoate
• IUPAC Traditional name: methyl 3-{[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]amino}propanoate
• Synonyms: methyl N-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]-beta-alaninate

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.985172
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2303193
• LogD (pH = 7.4): 3.2304826
• Log P: 3.2304847
• Molar Refractivity: 99.2343 cm^3
• Polarizability: 38.11979 Å^3
• Polar Surface Area: 77.0 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 4.69
• LOG S: -5.74
• Polar Surface Area: 77.0 Å^2