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

• ChemBase ID: 834167
• Molecular Formular: C18H24N8O2
• Molecular Mass: 384.43556
• Monoisotopic Mass: 384.20222205
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2n[nH]c(c3c(n(nc3)C)C)c2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)c1n[nH]c(c1)c1cnn(c1C)C
• InChI: InChI=1S/C18H24N8O2/c1-4-26-16(22-23-18(26)28)12-6-5-7-25(10-12)17(27)15-8-14(20-21-15)13-9-19-24(3)11(13)2/h8-9,12H,4-7,10H2,1-3H3,(H,20,21)(H,23,28)
• InChIKey: GZTXISJHNQLTQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[5-(1,5-dimethylpyrazol-4-yl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}-4-ethyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(1',5'-dimethyl-1'H,2H-3,4'-bipyrazol-5-yl)carbonyl]piperidin-3-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -2.08
• LOG S: -1.54
• Polar Surface Area: 117.49 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2

JChem

• Molar Refractivity: 115.7071 cm^3
• Polarizability: 39.489155 Å^3
• Polar Surface Area: 111.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.567975
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6287458
• LogD (pH = 7.4): 0.62607723
• Log P: 0.6289098