N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}benzamide

• ChemBase ID: 394249
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: c1(nc(n(n1)C)CC)NC(=O)c1cc(CN2CC(n3nccc3)C2)ccc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)c1cccc(c1)CN1CC(C1)n1cccn1
• InChI: InChI=1S/C19H23N7O/c1-3-17-21-19(23-24(17)2)22-18(27)15-7-4-6-14(10-15)11-25-12-16(13-25)26-9-5-8-20-26/h4-10,16H,3,11-13H2,1-2H3,(H,22,23,27)
• InChIKey: RNNQQFKXPDHNDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-3-{[3-(pyrazol-1-yl)azetidin-1-yl]methyl}benzamide
• Synonyms: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6281747
• LogD (pH = 7.4): 2.3440275
• Log P: 2.3680775
• Molar Refractivity: 127.9189 cm^3
• Polarizability: 38.725037 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.962675

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.84
• LOG S: -3.44
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6