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

• ChemBase ID: 570481
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)c2cc([nH]n2)N)CC1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H21N7O2/c19-15-11-14(20-21-15)17(26)24-8-6-12(7-9-24)10-16-22-23-18(27)25(16)13-4-2-1-3-5-13/h1-5,11-12H,6-10H2,(H,23,27)(H3,19,20,21)
• InChIKey: LKYNVPWAOMBZAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.601258
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0283743
• LogD (pH = 7.4): 1.0259391
• Log P: 1.0284716
• Molar Refractivity: 100.3521 cm^3
• Polarizability: 37.095676 Å^3
• Polar Surface Area: 119.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.45
• LOG S: -1.95
• Polar Surface Area: 125.69 Å^2
• Rotatable Bonds: 4