5-(4-fluorophenyl)-3-[2-(pyridin-2-yl)pyrrolidin-1-yl]-1,2,4-triazine

• ChemBase ID: 754829
• Molecular Formular: C18H16FN5
• Molecular Mass: 321.3515432
• Monoisotopic Mass: 321.13897376
• SMILES: c1(N2C(c3ncccc3)CCC2)nc(c2ccc(cc2)F)cnn1
• Canonical SMILES: Fc1ccc(cc1)c1cnnc(n1)N1CCCC1c1ccccn1
• InChI: InChI=1S/C18H16FN5/c19-14-8-6-13(7-9-14)16-12-21-23-18(22-16)24-11-3-5-17(24)15-4-1-2-10-20-15/h1-2,4,6-10,12,17H,3,5,11H2
• InChIKey: RXCNDPSUXOJWOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-3-[2-(pyridin-2-yl)pyrrolidin-1-yl]-1,2,4-triazine
• IUPAC Traditional name: 5-(4-fluorophenyl)-3-[2-(pyridin-2-yl)pyrrolidin-1-yl]-1,2,4-triazine
• Synonyms: 5-(4-fluorophenyl)-3-[2-(2-pyridinyl)-1-pyrrolidinyl]-1,2,4-triazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.224244
• LogD (pH = 7.4): 3.2384155
• Log P: 3.2385993
• Molar Refractivity: 91.1606 cm^3
• Polarizability: 34.72462 Å^3
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.95
• LOG S: -3.64
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 3