4-(2,2-dimethyloxan-4-yl)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole

• ChemBase ID: 445874
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: n1nc(cn1Cc1n[nH]c(c1)C)C1CC(OCC1)(C)C
• Canonical SMILES: Cc1[nH]nc(c1)Cn1nnc(c1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C14H21N5O/c1-10-6-12(16-15-10)8-19-9-13(17-18-19)11-4-5-20-14(2,3)7-11/h6,9,11H,4-5,7-8H2,1-3H3,(H,15,16)
• InChIKey: MMXDYUBWTAXPMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-dimethyloxan-4-yl)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(2,2-dimethyloxan-4-yl)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2,3-triazole
• Synonyms: 4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.999534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5787337
• LogD (pH = 7.4): 1.579439
• Log P: 1.579448
• Molar Refractivity: 88.6451 cm^3
• Polarizability: 28.979483 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.2
• LOG S: -2.23
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3