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

• ChemBase ID: 375982
• Molecular Formular: C19H16ClFN4
• Molecular Mass: 354.8085432
• Monoisotopic Mass: 354.10475243
• SMILES: c1(N2CC(c3cc(Cl)ccc3)CC2)nc(c2c(F)cccc2)cnn1
• Canonical SMILES: Clc1cccc(c1)C1CCN(C1)c1nncc(n1)c1ccccc1F
• InChI: InChI=1S/C19H16ClFN4/c20-15-5-3-4-13(10-15)14-8-9-25(12-14)19-23-18(11-22-24-19)16-6-1-2-7-17(16)21/h1-7,10-11,14H,8-9,12H2
• InChIKey: LUHDSFUNYNKWSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5411677
• LogD (pH = 7.4): 4.5411916
• Log P: 4.541192
• Molar Refractivity: 98.8532 cm^3
• Polarizability: 37.419918 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.96
• LOG S: -5.87
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 3