5-(2,4-dimethoxyphenyl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase ID: 712479
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(c(n(nc1C)CC)C)CNc1nc(c2c(cc(cc2)OC)OC)cnn1
• Canonical SMILES: COc1ccc(c(c1)OC)c1cnnc(n1)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C19H24N6O2/c1-6-25-13(3)16(12(2)24-25)10-20-19-22-17(11-21-23-19)15-8-7-14(26-4)9-18(15)27-5/h7-9,11H,6,10H2,1-5H3,(H,20,22,23)
• InChIKey: MJKTZTQHWUHPQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dimethoxyphenyl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2,4-dimethoxyphenyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(2,4-dimethoxyphenyl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.660734
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7773405
• LogD (pH = 7.4): 1.779308
• Log P: 1.7793354
• Molar Refractivity: 118.4218 cm^3
• Polarizability: 40.15224 Å^3
• Polar Surface Area: 86.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.04
• LOG S: -4.86
• Polar Surface Area: 86.98 Å^2
• Rotatable Bonds: 4