6-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 554123
• Molecular Formular: C20H19N7O2
• Molecular Mass: 389.41056
• Monoisotopic Mass: 389.16002288
• SMILES: n12c(=O)c(C(=O)N3CC(c4c(cn[nH]4)c4ccccc4)CCC3)c[nH]c1ncn2
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)ncn2)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C20H19N7O2/c28-18(16-9-21-20-22-12-24-27(20)19(16)29)26-8-4-7-14(11-26)17-15(10-23-25-17)13-5-2-1-3-6-13/h1-3,5-6,9-10,12,14H,4,7-8,11H2,(H,23,25)(H,21,22,24)
• InChIKey: HJEPGGGFLRFWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-[3-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.94458
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3477776
• LogD (pH = 7.4): 1.3466845
• Log P: 1.3478612
• Molar Refractivity: 109.3758 cm^3
• Polarizability: 40.88664 Å^3
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.07
• LOG S: -2.95
• Polar Surface Area: 112.04 Å^2
• Rotatable Bonds: 3