2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methoxypyrazine

• ChemBase ID: 379868
• Molecular Formular: C17H22N8O
• Molecular Mass: 354.40958
• Monoisotopic Mass: 354.19165736
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2c(nccn2)OC)CCC1)C
• Canonical SMILES: COc1nccnc1N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H22N8O/c1-23-14(11-24-9-7-18-12-24)21-22-15(23)13-4-3-8-25(10-13)16-17(26-2)20-6-5-19-16/h5-7,9,12-13H,3-4,8,10-11H2,1-2H3
• InChIKey: UMIHTXSCJGVYGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methoxypyrazine
• IUPAC Traditional name: 2-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methoxypyrazine
• Synonyms: 2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methoxypyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.25267792
• LogD (pH = 7.4): 0.21274495
• Log P: 0.27346298
• Molar Refractivity: 99.2047 cm^3
• Polarizability: 36.10926 Å^3
• Polar Surface Area: 86.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.06
• LOG S: -2.69
• Polar Surface Area: 86.78 Å^2
• Rotatable Bonds: 5