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

• ChemBase ID: 605229
• Molecular Formular: C20H19FN4O
• Molecular Mass: 350.3894632
• Monoisotopic Mass: 350.15428947
• SMILES: c1(N2C(c3c(OC)cccc3)CCC2)nc(c2c(F)cccc2)cnn1
• Canonical SMILES: COc1ccccc1C1CCCN1c1nncc(n1)c1ccccc1F
• InChI: InChI=1S/C20H19FN4O/c1-26-19-11-5-3-8-15(19)18-10-6-12-25(18)20-23-17(13-22-24-20)14-7-2-4-9-16(14)21/h2-5,7-9,11,13,18H,6,10,12H2,1H3
• InChIKey: YTCBHILHDMXRNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.064919
• LogD (pH = 7.4): 4.064939
• Log P: 4.0649395
• Molar Refractivity: 100.2278 cm^3
• Polarizability: 38.148952 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.37
• LOG S: -3.89
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 3