{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}[3-(4-methyl-1,3-thiazol-5-yl)propyl]amine

• ChemBase ID: 497546
• Molecular Formular: C22H23FN4OS
• Molecular Mass: 410.5076232
• Monoisotopic Mass: 410.1576606
• SMILES: n1c(c(cn1c1cc(F)ccc1)CNCCCc1c(ncs1)C)c1oc(cc1)C
• Canonical SMILES: Fc1cccc(c1)n1cc(c(n1)c1ccc(o1)C)CNCCCc1scnc1C
• InChI: InChI=1S/C22H23FN4OS/c1-15-8-9-20(28-15)22-17(12-24-10-4-7-21-16(2)25-14-29-21)13-27(26-22)19-6-3-5-18(23)11-19/h3,5-6,8-9,11,13-14,24H,4,7,10,12H2,1-2H3
• InChIKey: OFTZHQUUUHHKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}[3-(4-methyl-1,3-thiazol-5-yl)propyl]amine
• IUPAC Traditional name: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}[3-(4-methyl-1,3-thiazol-5-yl)propyl]amine
• Synonyms: N-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2436895
• LogD (pH = 7.4): 2.2493458
• Log P: 4.4333043
• Molar Refractivity: 113.8955 cm^3
• Polarizability: 44.57929 Å^3
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.86
• LOG S: -6.83
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 8