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

• ChemBase ID: 749326
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(nc(c2cc(OC)ccc2)cnn1)NC(CCn1nccc1)C
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)NC(CCn1cccn1)C
• InChI: InChI=1S/C17H20N6O/c1-13(7-10-23-9-4-8-19-23)20-17-21-16(12-18-22-17)14-5-3-6-15(11-14)24-2/h3-6,8-9,11-13H,7,10H2,1-2H3,(H,20,21,22)
• InChIKey: YCSZGPLZODHLRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.529191
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8028138
• LogD (pH = 7.4): 1.8030465
• Log P: 1.8030498
• Molar Refractivity: 106.2294 cm^3
• Polarizability: 35.95479 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: 2.81
• LOG S: -4.03
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 6