N-[3-(1H-indazol-1-yl)propyl]-5-(3-methoxyphenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 432864
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: n1n(c2c(c1)cccc2)CCCNc1nc(c2cc(OC)ccc2)cnn1
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C20H20N6O/c1-27-17-8-4-7-15(12-17)18-14-22-25-20(24-18)21-10-5-11-26-19-9-3-2-6-16(19)13-23-26/h2-4,6-9,12-14H,5,10-11H2,1H3,(H,21,24,25)
• InChIKey: CQILPHUQLWGJSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indazol-1-yl)propyl]-5-(3-methoxyphenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[3-(indazol-1-yl)propyl]-5-(3-methoxyphenyl)-1,2,4-triazin-3-amine
• Synonyms: N-[3-(1H-indazol-1-yl)propyl]-5-(3-methoxyphenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.84691
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4052308
• LogD (pH = 7.4): 2.405351
• Log P: 2.4053526
• Molar Refractivity: 118.1383 cm^3
• Polarizability: 41.6485 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.88
• LOG S: -5.18
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 6