2-[5-(2-cyclopropylpyrimidin-5-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 400378
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: c1(nc(nn1CCO)CCOC)c1cnc(nc1)C1CC1
• Canonical SMILES: OCCn1nc(nc1c1cnc(nc1)C1CC1)CCOC
• InChI: InChI=1S/C14H19N5O2/c1-21-7-4-12-17-14(19(18-12)5-6-20)11-8-15-13(16-9-11)10-2-3-10/h8-10,20H,2-7H2,1H3
• InChIKey: KFGQOSLNABJGBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-cyclopropylpyrimidin-5-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(2-cyclopropylpyrimidin-5-yl)-3-(2-methoxyethyl)-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-[5-(2-cyclopropylpyrimidin-5-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.383888
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.80739546
• LogD (pH = 7.4): 0.8074307
• Log P: 0.80743116
• Molar Refractivity: 99.9945 cm^3
• Polarizability: 29.849218 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.15
• LOG S: -2.49
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 7