N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 688032
• Molecular Formular: C18H28N6O2
• Molecular Mass: 360.45392
• Monoisotopic Mass: 360.22737417
• SMILES: n1c(noc1CC(C)C)CN(C(=O)CCc1nn2c(c1)CNCCC2)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)CCc1nn2c(c1)CNCCC2)C)C
• InChI: InChI=1S/C18H28N6O2/c1-13(2)9-17-20-16(22-26-17)12-23(3)18(25)6-5-14-10-15-11-19-7-4-8-24(15)21-14/h10,13,19H,4-9,11-12H2,1-3H3
• InChIKey: LNOSRNFLLILBHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0563793
• LogD (pH = 7.4): -0.3833986
• Log P: 0.8921374
• Molar Refractivity: 111.0403 cm^3
• Polarizability: 37.65617 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.06
• LOG S: -3.19
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 7