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

• ChemBase ID: 531335
• Molecular Formular: C19H28N8
• Molecular Mass: 368.47922
• Monoisotopic Mass: 368.24369294
• SMILES: n1(c(nnc1C1CCN(Cc2nc[nH]c2C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1nc[nH]c1C)Cn1ccnc1C
• InChI: InChI=1S/C19H28N8/c1-4-27-18(12-26-10-7-20-15(26)3)23-24-19(27)16-5-8-25(9-6-16)11-17-14(2)21-13-22-17/h7,10,13,16H,4-6,8-9,11-12H2,1-3H3,(H,21,22)
• InChIKey: VKSOPSKGVOYVSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.321927
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7863567
• LogD (pH = 7.4): -0.6797476
• Log P: -0.002554641
• Molar Refractivity: 107.468 cm^3
• Polarizability: 39.745766 Å^3
• Polar Surface Area: 80.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.07
• LOG S: -2.25
• Polar Surface Area: 80.45 Å^2
• Rotatable Bonds: 6