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

• ChemBase ID: 528507
• Molecular Formular: C16H21N9O
• Molecular Mass: 355.39764
• Monoisotopic Mass: 355.18690634
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Cn2nncc2)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1cccn1)Cn1ccnn1
• InChI: InChI=1S/C16H21N9O/c1-22-14(11-24-7-2-5-18-24)19-20-16(22)13-3-8-23(9-4-13)15(26)12-25-10-6-17-21-25/h2,5-7,10,13H,3-4,8-9,11-12H2,1H3
• InChIKey: XHCBKPFBEJBJIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0986532
• LogD (pH = 7.4): -1.09836
• Log P: -1.0983562
• Molar Refractivity: 118.1662 cm^3
• Polarizability: 35.172287 Å^3
• Polar Surface Area: 99.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.73
• LOG S: -2.48
• Polar Surface Area: 99.55 Å^2
• Rotatable Bonds: 5