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

• ChemBase ID: 768783
• Molecular Formular: C16H14FN5S
• Molecular Mass: 327.3792632
• Monoisotopic Mass: 327.09539469
• SMILES: c1(N2C(c3nccs3)CCC2)nc(c2cc(F)ccc2)cnn1
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)N1CCCC1c1nccs1
• InChI: InChI=1S/C16H14FN5S/c17-12-4-1-3-11(9-12)13-10-19-21-16(20-13)22-7-2-5-14(22)15-18-6-8-23-15/h1,3-4,6,8-10,14H,2,5,7H2
• InChIKey: RQKNYLQXBDYMNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1065323
• LogD (pH = 7.4): 3.1067562
• Log P: 3.106759
• Molar Refractivity: 88.3751 cm^3
• Polarizability: 33.42393 Å^3
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.79
• LOG S: -3.51
• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 3