N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(2-fluorophenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 606023
• Molecular Formular: C18H19FN4
• Molecular Mass: 310.3686632
• Monoisotopic Mass: 310.15937485
• SMILES: n1c(c2c(F)cccc2)cnnc1NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: Fc1ccccc1c1cnnc(n1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H19FN4/c19-16-4-2-1-3-15(16)17-11-21-23-18(22-17)20-8-7-14-10-12-5-6-13(14)9-12/h1-6,11-14H,7-10H2,(H,20,22,23)/t12-,13+,14-/m1/s1
• InChIKey: WMAMJNATDWGHFJ-HZSPNIEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(2-fluorophenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(2-fluorophenyl)-1,2,4-triazin-3-amine
• Synonyms: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(2-fluorophenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.83982
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1820014
• LogD (pH = 7.4): 3.1820269
• Log P: 3.1820273
• Molar Refractivity: 91.9396 cm^3
• Polarizability: 34.279457 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.53
• LOG S: -4.99
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5