N-cycloheptyl-5-(3-fluorophenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 421646
• Molecular Formular: C16H19FN4
• Molecular Mass: 286.3472632
• Monoisotopic Mass: 286.15937485
• SMILES: c1(nc(c2cc(F)ccc2)cnn1)NC1CCCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)NC1CCCCCC1
• InChI: InChI=1S/C16H19FN4/c17-13-7-5-6-12(10-13)15-11-18-21-16(20-15)19-14-8-3-1-2-4-9-14/h5-7,10-11,14H,1-4,8-9H2,(H,19,20,21)
• InChIKey: YQXDBCFOJDAPPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-5-(3-fluorophenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-cycloheptyl-5-(3-fluorophenyl)-1,2,4-triazin-3-amine
• Synonyms: N-cycloheptyl-5-(3-fluorophenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.488324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6410542
• LogD (pH = 7.4): 3.641145
• Log P: 3.6411464
• Molar Refractivity: 83.3212 cm^3
• Polarizability: 31.55968 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.67
• LOG S: -4.71
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 3