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

• ChemBase ID: 835329
• Molecular Formular: C20H27N7
• Molecular Mass: 365.47528
• Monoisotopic Mass: 365.2327939
• SMILES: n1(c(nnc1C1CCN(Cc2ncccc2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccccn1)Cn1ccnc1C
• InChI: InChI=1S/C20H27N7/c1-3-27-19(15-26-13-10-21-16(26)2)23-24-20(27)17-7-11-25(12-8-17)14-18-6-4-5-9-22-18/h4-6,9-10,13,17H,3,7-8,11-12,14-15H2,1-2H3
• InChIKey: IVRQSLBZZHAGLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2226202
• LogD (pH = 7.4): 0.16350907
• Log P: 0.69868165
• Molar Refractivity: 107.2066 cm^3
• Polarizability: 40.260384 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.5
• LOG S: 0.02
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6