5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 668811
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: c1(nn2c(c1)CN(Cc1ncnn1CC)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: CCn1ncnc1CN1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H23N7O/c1-2-25-18(20-14-21-25)13-24-9-6-10-26-16(12-24)11-17(23-26)19(27)22-15-7-4-3-5-8-15/h3-5,7-8,11,14H,2,6,9-10,12-13H2,1H3,(H,22,27)
• InChIKey: AGXRKDXYLMAHLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.555338
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4132482
• LogD (pH = 7.4): 1.5228658
• Log P: 1.5244616
• Molar Refractivity: 128.2052 cm^3
• Polarizability: 38.80997 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -2.94
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 5