3-[(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: 581825
• Molecular Formular: C20H27N7
• Molecular Mass: 365.47528
• Monoisotopic Mass: 365.2327939
• SMILES: n1(c(nnc1C1CCN(Cc2cnccc2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccnc1)Cn1ccnc1C
• InChI: InChI=1S/C20H27N7/c1-3-27-19(15-26-12-9-22-16(26)2)23-24-20(27)18-6-10-25(11-7-18)14-17-5-4-8-21-13-17/h4-5,8-9,12-13,18H,3,6-7,10-11,14-15H2,1-2H3
• InChIKey: ZTMCNTJMRFKSCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(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: 3-[(4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]pyridine
• Synonyms: 3-[(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): -3.011495
• LogD (pH = 7.4): -0.45498794
• Log P: 0.61720973
• Molar Refractivity: 107.7288 cm^3
• Polarizability: 40.259544 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