N-[(1-benzylpyrrolidin-3-yl)methyl]-5-(2-fluorophenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 577353
• Molecular Formular: C21H22FN5
• Molecular Mass: 363.4312832
• Monoisotopic Mass: 363.18592395
• SMILES: n1c(nncc1c1c(F)cccc1)NCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: Fc1ccccc1c1cnnc(n1)NCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H22FN5/c22-19-9-5-4-8-18(19)20-13-24-26-21(25-20)23-12-17-10-11-27(15-17)14-16-6-2-1-3-7-16/h1-9,13,17H,10-12,14-15H2,(H,23,25,26)
• InChIKey: QSUYXSHOERLDAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzylpyrrolidin-3-yl)methyl]-5-(2-fluorophenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[(1-benzylpyrrolidin-3-yl)methyl]-5-(2-fluorophenyl)-1,2,4-triazin-3-amine
• Synonyms: N-[(1-benzyl-3-pyrrolidinyl)methyl]-5-(2-fluorophenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.714646
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.025174716
• LogD (pH = 7.4): 1.6362613
• Log P: 3.2061753
• Molar Refractivity: 107.8879 cm^3
• Polarizability: 40.851475 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.99
• LOG S: -4.46
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6