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

• ChemBase ID: 624064
• Molecular Formular: C22H23FN4O3
• Molecular Mass: 410.4414232
• Monoisotopic Mass: 410.17541884
• SMILES: c1(N2CC(c3ccc(cc3)F)CC2)nc(c2cc(c(c(c2)OC)OC)OC)cnn1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)N1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN4O3/c1-28-19-10-16(11-20(29-2)21(19)30-3)18-12-24-26-22(25-18)27-9-8-15(13-27)14-4-6-17(23)7-5-14/h4-7,10-12,15H,8-9,13H2,1-3H3
• InChIKey: QCOOQLQEYRODFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.4640467
• LogD (pH = 7.4): 3.4641323
• Log P: 3.4641335
• Molar Refractivity: 113.438 cm^3
• Polarizability: 43.118828 Å^3
• Polar Surface Area: 69.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.75
• LOG S: -5.2
• Polar Surface Area: 69.6 Å^2
• Rotatable Bonds: 3