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

• ChemBase ID: 652669
• Molecular Formular: C18H20N4
• Molecular Mass: 292.3782
• Monoisotopic Mass: 292.16879666
• SMILES: n1c(nncc1c1ccccc1)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: c1ccc(cc1)c1cnnc(n1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H20N4/c1-2-4-14(5-3-1)17-12-20-22-18(21-17)19-9-8-16-11-13-6-7-15(16)10-13/h1-7,12-13,15-16H,8-11H2,(H,19,21,22)/t13-,15+,16-/m1/s1
• InChIKey: UZZHTYIAXXCATE-VNQPRFMTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.894524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0391908
• LogD (pH = 7.4): 3.0393236
• Log P: 3.0393255
• Molar Refractivity: 91.7232 cm^3
• Polarizability: 34.665565 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: 4.38
• LOG S: -4.78
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5