4-phenyl-3-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 392058
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2cn(nc2)C(C)C)CCC1)c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-14(2)25-13-16(11-21-25)19(27)24-10-6-7-15(12-24)18-22-23-20(28)26(18)17-8-4-3-5-9-17/h3-5,8-9,11,13-15H,6-7,10,12H2,1-2H3,(H,23,28)
• InChIKey: UAPNUPXSDFANIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-3-{1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(1-isopropylpyrazole-4-carbonyl)piperidin-3-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.253833
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2465384
• LogD (pH = 7.4): 2.2410395
• Log P: 2.2466211
• Molar Refractivity: 116.4247 cm^3
• Polarizability: 39.530655 Å^3
• Polar Surface Area: 82.83 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: -0.02
• LOG S: -3.27
• Polar Surface Area: 88.81 Å^2
• Rotatable Bonds: 4