N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 520706
• Molecular Formular: C18H19FN4OS
• Molecular Mass: 358.4330632
• Monoisotopic Mass: 358.12636047
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCCCSCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CSCCCNC(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C18H19FN4OS/c1-13-16(11-21-17-7-9-22-23(13)17)18(24)20-8-2-10-25-12-14-3-5-15(19)6-4-14/h3-7,9,11H,2,8,10,12H2,1H3,(H,20,24)
• InChIKey: DFISGZJMAKVKQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: N-{3-[(4-fluorobenzyl)thio]propyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.715737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6984453
• LogD (pH = 7.4): 2.698483
• Log P: 2.6984837
• Molar Refractivity: 109.6139 cm^3
• Polarizability: 36.686832 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -4.1
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 7