N-{1-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 457845
• Molecular Formular: C18H20N8O2
• Molecular Mass: 380.4038
• Monoisotopic Mass: 380.17092192
• SMILES: c1(nc(n[nH]1)N)C(=O)N1CCC(n2c(NC(=O)c3ccccc3)ccn2)CC1
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C18H20N8O2/c19-18-22-15(23-24-18)17(28)25-10-7-13(8-11-25)26-14(6-9-20-26)21-16(27)12-4-2-1-3-5-12/h1-6,9,13H,7-8,10-11H2,(H,21,27)(H3,19,22,23,24)
• InChIKey: REXZRRWSIIYHHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: N-{2-[1-(5-amino-2H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: N-(1-{1-[(3-amino-1H-1,2,4-triazol-5-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.852196
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.533273
• LogD (pH = 7.4): 0.4076518
• Log P: 0.53522587
• Molar Refractivity: 117.1261 cm^3
• Polarizability: 37.802166 Å^3
• Polar Surface Area: 134.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.31
• LOG S: -3.02
• Polar Surface Area: 134.82 Å^2
• Rotatable Bonds: 4