2-[1-cyclopentyl-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 827643
• Molecular Formular: C19H29N5O2S
• Molecular Mass: 391.53086
• Monoisotopic Mass: 391.20419619
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C19H29N5O2S/c1-22-14-20-21-19(22)27-18-7-6-17(26-18)13-23-9-10-24(15-4-2-3-5-15)16(12-23)8-11-25/h6-7,14-16,25H,2-5,8-13H2,1H3
• InChIKey: CCBQFWIHVAMBDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-cyclopentyl-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-cyclopentyl-4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-cyclopentyl-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3878596
• LogD (pH = 7.4): 0.27994627
• Log P: 1.7133803
• Molar Refractivity: 109.7612 cm^3
• Polarizability: 41.87816 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.79
• LOG S: -2.5
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 7