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

• ChemBase ID: 458429
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(C(=O)Cn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)Cn1cncn1
• InChI: InChI=1S/C15H22N6O/c1-11(2)13-7-14(19-18-13)12-3-5-20(6-4-12)15(22)8-21-10-16-9-17-21/h7,9-12H,3-6,8H2,1-2H3,(H,18,19)
• InChIKey: SOLBDWRXGNKENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.736057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62429386
• LogD (pH = 7.4): 0.62527937
• Log P: 0.62529194
• Molar Refractivity: 96.0561 cm^3
• Polarizability: 31.497671 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.77
• LOG S: -2.06
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4