(2S)-4-methyl-2-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]pentan-1-ol

• ChemBase ID: 849067
• Molecular Formular: C12H17N5O
• Molecular Mass: 247.29628
• Monoisotopic Mass: 247.14331019
• SMILES: n1n(cc(n1)c1cncnc1)[C@@H](CC(C)C)CO
• Canonical SMILES: OC[C@@H](n1nnc(c1)c1cncnc1)CC(C)C
• InChI: InChI=1S/C12H17N5O/c1-9(2)3-11(7-18)17-6-12(15-16-17)10-4-13-8-14-5-10/h4-6,8-9,11,18H,3,7H2,1-2H3/t11-/m0/s1
• InChIKey: ZOMHZNLQJJJPMY-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-[4-(pyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]pentan-1-ol
• IUPAC Traditional name: (2S)-4-methyl-2-[4-(pyrimidin-5-yl)-1,2,3-triazol-1-yl]pentan-1-ol
• Synonyms: (2S)-4-methyl-2-(4-pyrimidin-5-yl-1H-1,2,3-triazol-1-yl)pentan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.927768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1103729
• LogD (pH = 7.4): 1.1103785
• Log P: 1.1103785
• Molar Refractivity: 79.1316 cm^3
• Polarizability: 27.020212 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.15
• LOG S: -2.44
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5