1-[2-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase ID: 513888
• Molecular Formular: C19H29N5O2S
• Molecular Mass: 391.53086
• Monoisotopic Mass: 391.20419619
• SMILES: n1nc([nH]c1CCNCc1c(OCC(CN2CCSCC2)O)cccc1)C
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCCc1nnc([nH]1)C
• InChI: InChI=1S/C19H29N5O2S/c1-15-21-19(23-22-15)6-7-20-12-16-4-2-3-5-18(16)26-14-17(25)13-24-8-10-27-11-9-24/h2-5,17,20,25H,6-14H2,1H3,(H,21,22,23)
• InChIKey: BOSFATXOCHTDSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• Synonyms: 1-[2-({[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}methyl)phenoxy]-3-(4-thiomorpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.538193
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.0908923
• LogD (pH = 7.4): -1.8471308
• Log P: 0.20218708
• Molar Refractivity: 111.3616 cm^3
• Polarizability: 42.64049 Å^3
• Polar Surface Area: 86.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.38
• LOG S: -2.68
• Polar Surface Area: 86.3 Å^2
• Rotatable Bonds: 10