5-(1-benzofuran-2-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,2,4-triazin-3-amine

• ChemBase ID: 602845
• Molecular Formular: C17H15N7O
• Molecular Mass: 333.3473
• Monoisotopic Mass: 333.13380814
• SMILES: n12c(nnc1CCC2)CNc1nc(c2oc3c(c2)cccc3)cnn1
• Canonical SMILES: n1nc(NCc2nnc3n2CCC3)nc(c1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C17H15N7O/c1-2-5-13-11(4-1)8-14(25-13)12-9-19-23-17(20-12)18-10-16-22-21-15-6-3-7-24(15)16/h1-2,4-5,8-9H,3,6-7,10H2,(H,18,20,23)
• InChIKey: VLEZYGDKQVWBNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzofuran-2-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(1-benzofuran-2-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,2,4-triazin-3-amine
• Synonyms: 5-(1-benzofuran-2-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.85115
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6258128
• LogD (pH = 7.4): 0.6260407
• Log P: 0.6261915
• Molar Refractivity: 95.5515 cm^3
• Polarizability: 36.146866 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.06
• LOG S: -4.77
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 4