N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 363218
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)N(Cc1nnc(o1)c1ccccc1)C)C
• InChI: InChI=1S/C21H26N6O2/c1-15(2)26-10-7-11-27-17(13-26)12-18(24-27)21(28)25(3)14-19-22-23-20(29-19)16-8-5-4-6-9-16/h4-6,8-9,12,15H,7,10-11,13-14H2,1-3H3
• InChIKey: JFPGSKIPDRWLHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6188101
• LogD (pH = 7.4): 1.0345638
• Log P: 1.4120139
• Molar Refractivity: 133.912 cm^3
• Polarizability: 42.254433 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.47
• LOG S: -2.48
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5