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

• ChemBase ID: 726803
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: n1(nc(cc1C)C)CC(Nc1nc(c2c(cc(cc2)OC)OC)cnn1)C
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C19H24N6O2/c1-12-8-14(3)25(24-12)11-13(2)21-19-22-17(10-20-23-19)16-7-6-15(26-4)9-18(16)27-5/h6-10,13H,11H2,1-5H3,(H,21,22,23)
• InChIKey: MRQIHEDLQQCSGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.779724
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9133382
• LogD (pH = 7.4): 1.9163104
• Log P: 1.9163502
• Molar Refractivity: 117.5684 cm^3
• Polarizability: 40.156147 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: 2.55
• LOG S: -4.38
• Polar Surface Area: 86.98 Å^2
• Rotatable Bonds: 5