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

• ChemBase ID: 481855
• Molecular Formular: C20H27N7
• Molecular Mass: 365.47528
• Monoisotopic Mass: 365.2327939
• SMILES: n1(c(nnc1C1CCN(c2cc(ncc2)C)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccnc(c1)C)Cn1ccnc1C
• InChI: InChI=1S/C20H27N7/c1-4-27-19(14-26-12-9-22-16(26)3)23-24-20(27)17-6-10-25(11-7-17)18-5-8-21-15(2)13-18/h5,8-9,12-13,17H,4,6-7,10-11,14H2,1-3H3
• InChIKey: KXIWCGCRWQOHRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5385696
• LogD (pH = 7.4): -0.5622652
• Log P: 0.915227
• Molar Refractivity: 108.2062 cm^3
• Polarizability: 39.79799 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.47
• LOG S: -3.12
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5