4-{3-[methyl({2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl})amino]butyl}phenol

• ChemBase ID: 705446
• Molecular Formular: C20H29N5O2S
• Molecular Mass: 403.54156
• Monoisotopic Mass: 403.20419619
• SMILES: c1(nnn(c1)CCN(C(CCc1ccc(cc1)O)C)C)C(=O)N1CCSCC1
• Canonical SMILES: CC(N(CCn1nnc(c1)C(=O)N1CCSCC1)C)CCc1ccc(cc1)O
• InChI: InChI=1S/C20H29N5O2S/c1-16(3-4-17-5-7-18(26)8-6-17)23(2)9-10-25-15-19(21-22-25)20(27)24-11-13-28-14-12-24/h5-8,15-16,26H,3-4,9-14H2,1-2H3
• InChIKey: FCWAWSLDTMJZOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[methyl({2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl})amino]butyl}phenol
• IUPAC Traditional name: 4-{3-[methyl({2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl})amino]butyl}phenol
• Synonyms: 4-[3-(methyl{2-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amino)butyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.358785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.71058464
• LogD (pH = 7.4): 0.6297985
• Log P: 2.3750658
• Molar Refractivity: 125.5657 cm^3
• Polarizability: 43.27062 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.76
• LOG S: -3.78
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 8