2-({4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-4-methoxypyridine

• ChemBase ID: 698216
• Molecular Formular: C20H27N7O
• Molecular Mass: 381.47468
• Monoisotopic Mass: 381.22770852
• SMILES: c1(n(c(nn1)C1CCN(Cc2nccc(c2)OC)CC1)CC)Cn1nccc1
• Canonical SMILES: COc1ccnc(c1)CN1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C20H27N7O/c1-3-27-19(15-26-10-4-8-22-26)23-24-20(27)16-6-11-25(12-7-16)14-17-13-18(28-2)5-9-21-17/h4-5,8-10,13,16H,3,6-7,11-12,14-15H2,1-2H3
• InChIKey: ZCKGWHPNBYRWKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.827505
• LogD (pH = 7.4): 0.5726711
• Log P: 0.74059963
• Molar Refractivity: 120.281 cm^3
• Polarizability: 41.01325 Å^3
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.07
• LOG S: -1.89
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 7