4-(1-{[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]amino}ethyl)hepta-1,6-dien-4-ol

• ChemBase ID: 407893
• Molecular Formular: C18H21FN4O
• Molecular Mass: 328.3839432
• Monoisotopic Mass: 328.16993953
• SMILES: c1(nc(c2ccc(cc2)F)cnn1)NC(C(O)(CC=C)CC=C)C
• Canonical SMILES: C=CCC(C(Nc1nncc(n1)c1ccc(cc1)F)C)(CC=C)O
• InChI: InChI=1S/C18H21FN4O/c1-4-10-18(24,11-5-2)13(3)21-17-22-16(12-20-23-17)14-6-8-15(19)9-7-14/h4-9,12-13,24H,1-2,10-11H2,3H3,(H,21,22,23)
• InChIKey: NNJPIHRIXXNDPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]amino}ethyl)hepta-1,6-dien-4-ol
• IUPAC Traditional name: 4-(1-{[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]amino}ethyl)hepta-1,6-dien-4-ol
• Synonyms: 4-(1-{[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]amino}ethyl)-1,6-heptadien-4-ol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.202434
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1470075
• LogD (pH = 7.4): 3.14713
• Log P: 3.147138
• Molar Refractivity: 95.8123 cm^3
• Polarizability: 36.105732 Å^3
• Polar Surface Area: 70.93 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2
• Log P: 3.48
• LOG S: -4.32
• Polar Surface Area: 70.93 Å^2