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

• ChemBase ID: 565107
• Molecular Formular: C16H19FN4O2
• Molecular Mass: 318.3460632
• Monoisotopic Mass: 318.14920409
• SMILES: c1(N2CC(CC2)COC)nc(c2cc(c(cc2)OC)F)cnn1
• Canonical SMILES: COCC1CCN(C1)c1nncc(n1)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C16H19FN4O2/c1-22-10-11-5-6-21(9-11)16-19-14(8-18-20-16)12-3-4-15(23-2)13(17)7-12/h3-4,7-8,11H,5-6,9-10H2,1-2H3
• InChIKey: CVMGUOUEJWGTSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8935777
• LogD (pH = 7.4): 1.8936754
• Log P: 1.8936766
• Molar Refractivity: 86.9977 cm^3
• Polarizability: 32.948933 Å^3
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.71
• LOG S: -3.31
• Polar Surface Area: 60.37 Å^2
• Rotatable Bonds: 3