5-(2H-1,3-benzodioxol-5-yl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase ID: 849477
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: n1n(cc(c1)CCNc1nc(c2cc3c(OCO3)cc2)cnn1)C
• Canonical SMILES: Cn1ncc(c1)CCNc1nncc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H16N6O2/c1-22-9-11(7-19-22)4-5-17-16-20-13(8-18-21-16)12-2-3-14-15(6-12)24-10-23-14/h2-3,6-9H,4-5,10H2,1H3,(H,17,20,21)
• InChIKey: KKLIJLPNVCMDNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.76404
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3185791
• LogD (pH = 7.4): 1.3188298
• Log P: 1.3188332
• Molar Refractivity: 101.5275 cm^3
• Polarizability: 33.986862 Å^3
• Polar Surface Area: 86.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.61
• LOG S: -3.67
• Polar Surface Area: 86.98 Å^2
• Rotatable Bonds: 5