5-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 842986
• Molecular Formular: C12H19N7
• Molecular Mass: 261.32616
• Monoisotopic Mass: 261.17019364
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2ncnn2CC)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C12H19N7/c1-3-19-11(13-8-14-19)7-18-6-4-5-10(18)12-15-9(2)16-17-12/h8,10H,3-7H2,1-2H3,(H,15,16,17)
• InChIKey: VOIHGGQYCMQJRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-{1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl}-5-methyl-2H-1,2,4-triazole
• Synonyms: 1-ethyl-5-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.358032
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5685506
• LogD (pH = 7.4): 0.6111737
• Log P: 0.6564382
• Molar Refractivity: 85.4656 cm^3
• Polarizability: 27.166935 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.22
• LOG S: -1.22
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4