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

• ChemBase ID: 505104
• Molecular Formular: C19H21F3N4O
• Molecular Mass: 378.3914496
• Monoisotopic Mass: 378.16674597
• SMILES: c1(nc(c2cc(C(F)(F)F)ccc2)cnn1)NC(C(O)(CC=C)CC=C)C
• Canonical SMILES: C=CCC(C(Nc1nncc(n1)c1cccc(c1)C(F)(F)F)C)(CC=C)O
• InChI: InChI=1S/C19H21F3N4O/c1-4-9-18(27,10-5-2)13(3)24-17-25-16(12-23-26-17)14-7-6-8-15(11-14)19(20,21)22/h4-8,11-13,27H,1-2,9-10H2,3H3,(H,24,25,26)
• InChIKey: GYLBXWJFLPZUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.195185
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8821826
• LogD (pH = 7.4): 3.8822768
• Log P: 3.8822846
• Molar Refractivity: 101.5696 cm^3
• Polarizability: 37.418415 Å^3
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.22
• LOG S: -5.41
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 8