2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-6-methylpyridine

• ChemBase ID: 745926
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nc(ccc2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cccc(n1)C)Cn1cncc1
• InChI: InChI=1S/C20H25N7O/c1-3-27-18(13-25-12-9-21-14-25)23-24-19(27)16-7-10-26(11-8-16)20(28)17-6-4-5-15(2)22-17/h4-6,9,12,14,16H,3,7-8,10-11,13H2,1-2H3
• InChIKey: RPBZYSMONDPKFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-6-methylpyridine
• IUPAC Traditional name: 2-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-6-methylpyridine
• Synonyms: 2-({4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)-6-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.15759422
• LogD (pH = 7.4): 0.30725086
• Log P: 0.36796117
• Molar Refractivity: 107.8367 cm^3
• Polarizability: 39.8342 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.17
• LOG S: -3.42
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5