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

• ChemBase ID: 738787
• Molecular Formular: C19H25N7
• Molecular Mass: 351.4487
• Monoisotopic Mass: 351.21714384
• SMILES: n1(c(nnc1C1CCN(c2cc(ncc2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccnc(c1)C)Cn1cncc1
• InChI: InChI=1S/C19H25N7/c1-3-26-18(13-24-11-8-20-14-24)22-23-19(26)16-5-9-25(10-6-16)17-4-7-21-15(2)12-17/h4,7-8,11-12,14,16H,3,5-6,9-10,13H2,1-2H3
• InChIKey: BXIUBEIPVWPLPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpyridine
• IUPAC Traditional name: 4-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpyridine
• Synonyms: 4-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-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): -1.1820225
• LogD (pH = 7.4): -0.5237368
• Log P: 0.7921623
• Molar Refractivity: 103.7655 cm^3
• Polarizability: 38.03512 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: 1.39
• LOG S: -2.95
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5