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

• ChemBase ID: 607661
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c12n(nc(c1)CNC(=O)c1c(onc1C)C)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1c(C)noc1C
• InChI: InChI=1S/C16H21N5O3/c1-10-15(11(2)24-19-10)16(23)17-8-13-7-14-9-20(12(3)22)5-4-6-21(14)18-13/h7H,4-6,8-9H2,1-3H3,(H,17,23)
• InChIKey: YRFKKXSCMINULW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
• Synonyms: N-[(5-acetyl-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: 13.157582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0464666
• LogD (pH = 7.4): -1.04643
• Log P: -1.0464288
• Molar Refractivity: 99.7979 cm^3
• Polarizability: 32.546307 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.62
• LOG S: -2.4
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 3