N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 791893
• Molecular Formular: C23H24N6O3
• Molecular Mass: 432.47506
• Monoisotopic Mass: 432.19098866
• SMILES: n1(ncc(c1)CNc1nc(c2cc(c(c(c2)OC)OC)OC)cnn1)c1c(C)cccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C23H24N6O3/c1-15-7-5-6-8-19(15)29-14-16(12-26-29)11-24-23-27-18(13-25-28-23)17-9-20(30-2)22(32-4)21(10-17)31-3/h5-10,12-14H,11H2,1-4H3,(H,24,27,28)
• InChIKey: OISOHTGIKNNSKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• Synonyms: N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.735831
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.1051722
• LogD (pH = 7.4): 3.105301
• Log P: 3.1053045
• Molar Refractivity: 124.8947 cm^3
• Polarizability: 47.577312 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: 3.44
• LOG S: -6.05
• Polar Surface Area: 96.21 Å^2
• Rotatable Bonds: 5