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

• ChemBase ID: 722544
• Molecular Formular: C18H24N8O
• Molecular Mass: 368.43616
• Monoisotopic Mass: 368.20730743
• SMILES: c1(n(c(nn1)C1CN(C(=O)Cn2nccc2C)CCC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cccn1)Cn1nccc1C
• InChI: InChI=1S/C18H24N8O/c1-14-6-8-20-26(14)13-17(27)24-9-3-5-15(11-24)18-22-21-16(23(18)2)12-25-10-4-7-19-25/h4,6-8,10,15H,3,5,9,11-13H2,1-2H3
• InChIKey: UDLDRSQZYLDXTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.36261812
• LogD (pH = 7.4): -0.36201924
• Log P: -0.3620116
• Molar Refractivity: 124.8049 cm^3
• Polarizability: 37.76862 Å^3
• Polar Surface Area: 86.66 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: 0.33
• LOG S: -3.48
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 5