N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 337682
• Molecular Formular: C18H22FN3OS
• Molecular Mass: 347.4501832
• Monoisotopic Mass: 347.14676156
• SMILES: c1(nc(sc1)CCC)C(=O)NCC1CN(c2c(F)cccc2)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC1CCN(C1)c1ccccc1F
• InChI: InChI=1S/C18H22FN3OS/c1-2-5-17-21-15(12-24-17)18(23)20-10-13-8-9-22(11-13)16-7-4-3-6-14(16)19/h3-4,6-7,12-13H,2,5,8-11H2,1H3,(H,20,23)
• InChIKey: YVHLURUPZBTSCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-{[1-(2-fluorophenyl)-3-pyrrolidinyl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.614086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4785678
• LogD (pH = 7.4): 3.4785912
• Log P: 3.4785917
• Molar Refractivity: 94.8223 cm^3
• Polarizability: 35.30479 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.09
• LOG S: -4.37
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6