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

• ChemBase ID: 462213
• Molecular Formular: C18H27N7O2
• Molecular Mass: 373.45268
• Monoisotopic Mass: 373.22262314
• SMILES: c1(n(c(nn1)C1CN(CC(=O)N2CCOCC2)CCC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCOCC1)CN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H27N7O2/c1-22-16(13-25-7-3-5-19-25)20-21-18(22)15-4-2-6-23(12-15)14-17(26)24-8-10-27-11-9-24/h3,5,7,15H,2,4,6,8-14H2,1H3
• InChIKey: QIMCUMRFHYWSBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-1-(morpholin-4-yl)ethanone
• Synonyms: 4-({3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetyl)morpholine

CALCULATED PROPERTIES

JChem

• Log P: -0.9910098
• Molar Refractivity: 113.7564 cm^3
• Polarizability: 38.38947 Å^3
• Polar Surface Area: 81.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.7249272
• LogD (pH = 7.4): -1.2164063

供应商提供(Chembridge)

• Log P: 0.14
• LOG S: -3.35
• Polar Surface Area: 81.31 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0