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

• ChemBase ID: 387180
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc([nH]n2)N)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C18H21N7O2/c19-15-10-14(20-21-15)17(26)24-8-6-13(7-9-24)16-22-23-18(27)25(16)11-12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H,23,27)(H3,19,20,21)
• InChIKey: PQXIWSFFOWRJBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.27426
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9063126
• LogD (pH = 7.4): 0.9058357
• Log P: 0.90638477
• Molar Refractivity: 100.612 cm^3
• Polarizability: 37.10955 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: -1.7
• LOG S: -1.74
• Polar Surface Area: 125.69 Å^2
• Rotatable Bonds: 4