3-{1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 777671
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)/C=C/c2cn(nc2)C)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C20H22N6O2/c1-24-13-15(12-21-24)9-10-18(27)25-11-5-6-16(14-25)19-22-23-20(28)26(19)17-7-3-2-4-8-17/h2-4,7-10,12-13,16H,5-6,11,14H2,1H3,(H,23,28)/b10-9+
• InChIKey: PRXLYBHRRWUWFL-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[(2E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl}-4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]piperidin-3-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.253836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9783556
• LogD (pH = 7.4): 1.9729134
• Log P: 1.9784957
• Molar Refractivity: 117.003 cm^3
• Polarizability: 39.563553 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: -3.25
• Polar Surface Area: 88.81 Å^2
• Rotatable Bonds: 4