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

• ChemBase ID: 618257
• Molecular Formular: C14H15ClN4O2
• Molecular Mass: 306.7475
• Monoisotopic Mass: 306.08835342
• SMILES: n1c(nncc1c1ccc(cc1)Cl)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNc1nncc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H15ClN4O2/c1-21-13(20)3-2-8-16-14-18-12(9-17-19-14)10-4-6-11(15)7-5-10/h4-7,9H,2-3,8H2,1H3,(H,16,18,19)
• InChIKey: SCUGENVHNVBLPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]amino}butanoate
• IUPAC Traditional name: methyl 4-{[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]amino}butanoate
• Synonyms: methyl 4-{[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]amino}butanoate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.16
• LOG S: -4.39
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.0080678
• LogD (pH = 7.4): 2.0081995
• Log P: 2.0082014
• Molar Refractivity: 82.6025 cm^3
• Polarizability: 31.59978 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.887259
• H Acceptors: 5