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

• ChemBase ID: 754428
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1([nH]nc(c1)CNc1nc(c2c(cc(cc2)OC)OC)cnn1)C(C)(C)C
• Canonical SMILES: COc1ccc(c(c1)OC)c1cnnc(n1)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H24N6O2/c1-19(2,3)17-8-12(23-24-17)10-20-18-22-15(11-21-25-18)14-7-6-13(26-4)9-16(14)27-5/h6-9,11H,10H2,1-5H3,(H,23,24)(H,20,22,25)
• InChIKey: LJADCONQXCBGQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.821418
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.514284
• LogD (pH = 7.4): 2.5144315
• Log P: 2.5144491
• Molar Refractivity: 106.7372 cm^3
• Polarizability: 40.312202 Å^3
• Polar Surface Area: 97.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.65
• LOG S: -4.82
• Polar Surface Area: 97.84 Å^2
• Rotatable Bonds: 5