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

• ChemBase ID: 440576
• Molecular Formular: C20H19ClN4O
• Molecular Mass: 366.84406
• Monoisotopic Mass: 366.12473893
• SMILES: c1(N2CC(c3c(Cl)cccc3)CC2)nc(c2ccc(cc2)OC)cnn1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C20H19ClN4O/c1-26-16-8-6-14(7-9-16)19-12-22-24-20(23-19)25-11-10-15(13-25)17-4-2-3-5-18(17)21/h2-9,12,15H,10-11,13H2,1H3
• InChIKey: LYKXPUBZHNYCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2406926
• LogD (pH = 7.4): 4.240817
• Log P: 4.240819
• Molar Refractivity: 105.1 cm^3
• Polarizability: 40.279774 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: 4.88
• LOG S: -5.32
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 3