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

• ChemBase ID: 340680
• Molecular Formular: C19H27N7O2
• Molecular Mass: 385.46338
• Monoisotopic Mass: 385.22262314
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2nccnc2)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCOCC1)Cc1cnccn1
• InChI: InChI=1S/C19H27N7O2/c1-24-17(14-25-8-10-28-11-9-25)22-23-19(24)15-2-6-26(7-3-15)18(27)12-16-13-20-4-5-21-16/h4-5,13,15H,2-3,6-12,14H2,1H3
• InChIKey: FZSYPZUZXUNLTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.5310789
• LogD (pH = 7.4): -1.4654117
• Log P: -1.4645069
• Molar Refractivity: 105.5442 cm^3
• Polarizability: 39.93083 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.21
• LOG S: -2.29
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 5