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

• ChemBase ID: 527868
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c12n(nc(c1)CNC(=O)c1c(onc1C)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C18H27N5O2/c1-12(2)10-22-6-5-7-23-16(11-22)8-15(20-23)9-19-18(24)17-13(3)21-25-14(17)4/h8,12H,5-7,9-11H2,1-4H3,(H,19,24)
• InChIKey: VSQNULFPKZQOHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.157648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8938475
• LogD (pH = 7.4): -0.14043935
• Log P: 0.97098
• Molar Refractivity: 109.2709 cm^3
• Polarizability: 36.389523 Å^3
• Polar Surface Area: 76.19 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: 1.27
• LOG S: -2.8
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5