5-(2,6-dimethoxyphenyl)-N-[3-(1H-indazol-1-yl)propyl]-1,2,4-triazin-3-amine

• ChemBase ID: 480250
• Molecular Formular: C21H22N6O2
• Molecular Mass: 390.43838
• Monoisotopic Mass: 390.18042397
• SMILES: n1n(c2c(c1)cccc2)CCCNc1nc(c2c(OC)cccc2OC)cnn1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCCCn1ncc2c1cccc2)OC
• InChI: InChI=1S/C21H22N6O2/c1-28-18-9-5-10-19(29-2)20(18)16-14-23-26-21(25-16)22-11-6-12-27-17-8-4-3-7-15(17)13-24-27/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,22,25,26)
• InChIKey: YULJUCKVHSTSQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethoxyphenyl)-N-[3-(1H-indazol-1-yl)propyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2,6-dimethoxyphenyl)-N-[3-(indazol-1-yl)propyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(2,6-dimethoxyphenyl)-N-[3-(1H-indazol-1-yl)propyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.770341
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.2476532
• LogD (pH = 7.4): 2.247681
• Log P: 2.2476814
• Molar Refractivity: 124.6015 cm^3
• Polarizability: 44.154137 Å^3
• Polar Surface Area: 86.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.83
• LOG S: -5.33
• Polar Surface Area: 86.98 Å^2
• Rotatable Bonds: 6