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

• ChemBase ID: 649615
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: n1(nc(cc1C)C)CCNc1nc(c2cc(c(c(c2)OC)OC)OC)cnn1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C19H24N6O3/c1-12-8-13(2)25(24-12)7-6-20-19-22-15(11-21-23-19)14-9-16(26-3)18(28-5)17(10-14)27-4/h8-11H,6-7H2,1-5H3,(H,20,22,23)
• InChIKey: ZDESGANUXUVUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.34501
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.3390145
• LogD (pH = 7.4): 1.3420645
• Log P: 1.342104
• Molar Refractivity: 119.6128 cm^3
• Polarizability: 40.842815 Å^3
• Polar Surface Area: 96.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.17
• LOG S: -4.96
• Polar Surface Area: 96.21 Å^2
• Rotatable Bonds: 5