5-(3-fluorophenyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1,2,4-triazin-3-amine

• ChemBase ID: 412542
• Molecular Formular: C18H15FN4
• Molecular Mass: 306.3369032
• Monoisotopic Mass: 306.12807472
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)Nc1nc(c2cc(F)ccc2)cnn1
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C18H15FN4/c19-14-8-4-7-13(9-14)17-11-20-23-18(22-17)21-16-10-15(16)12-5-2-1-3-6-12/h1-9,11,15-16H,10H2,(H,21,22,23)/t15-,16+/m0/s1
• InChIKey: KJVKOCQXZXNLFR-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(3-fluorophenyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(3-fluorophenyl)-N-[(1R*,2S*)-2-phenylcyclopropyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.222328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3615577
• LogD (pH = 7.4): 3.361647
• Log P: 3.3616486
• Molar Refractivity: 89.4838 cm^3
• Polarizability: 33.71285 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.99
• LOG S: -5.45
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4