1-[2-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one

• ChemBase ID: 353528
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: n1c(noc1C1CCC1)CN(Cc1nn2c(c1)CN(C(=O)CC)CCC2)C
• Canonical SMILES: CCC(=O)N1CCCn2c(C1)cc(n2)CN(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C19H28N6O2/c1-3-18(26)24-8-5-9-25-16(12-24)10-15(21-25)11-23(2)13-17-20-19(27-22-17)14-6-4-7-14/h10,14H,3-9,11-13H2,1-2H3
• InChIKey: KJUXEUWUEIQVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
• IUPAC Traditional name: 1-[2-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
• Synonyms: 1-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-[(5-propionyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4150519
• LogD (pH = 7.4): 1.4360287
• Log P: 1.4363028
• Molar Refractivity: 114.3769 cm^3
• Polarizability: 38.847794 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.74
• LOG S: -2.55
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6