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

• ChemBase ID: 594857
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: n1nn(cc1C1CC(OCC1)(C)C)CCc1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1CCn1nnc(c1)C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C16H25N5O/c1-11-14(12(2)18-17-11)5-7-21-10-15(19-20-21)13-6-8-22-16(3,4)9-13/h10,13H,5-9H2,1-4H3,(H,17,18)
• InChIKey: BMVGIVVEECAJAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.176016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.91438
• LogD (pH = 7.4): 1.9179616
• Log P: 1.9180075
• Molar Refractivity: 98.5138 cm^3
• Polarizability: 32.499557 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -3.18
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4