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

• ChemBase ID: 409295
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: n1n(c(cc1CNc1nc(c2c(cc(cc2)OC)OC)cnn1)C)C
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C17H20N6O2/c1-11-7-12(22-23(11)2)9-18-17-20-15(10-19-21-17)14-6-5-13(24-3)8-16(14)25-4/h5-8,10H,9H2,1-4H3,(H,18,20,21)
• InChIKey: PJBOLEXOCMURLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.824531
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3724592
• LogD (pH = 7.4): 1.3726115
• Log P: 1.3726292
• Molar Refractivity: 108.5595 cm^3
• Polarizability: 36.55216 Å^3
• Polar Surface Area: 86.98 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.34
• LOG S: -4.3
• Polar Surface Area: 86.98 Å^2
• Rotatable Bonds: 4