N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 348172
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)N(Cc1cc(no1)c1ncccc1)C
• Canonical SMILES: CN(C(=O)c1nn2c(c1)CNCCC2)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C18H20N6O2/c1-23(12-14-10-16(22-26-14)15-5-2-3-7-20-15)18(25)17-9-13-11-19-6-4-8-24(13)21-17/h2-3,5,7,9-10,19H,4,6,8,11-12H2,1H3
• InChIKey: LWHNDJMJLAKKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-methyl-N-[(3-pyridin-2-ylisoxazol-5-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: 1
• LogD (pH = 5.5): -1.9510303
• LogD (pH = 7.4): -0.22473848
• Log P: 0.6620066
• Molar Refractivity: 107.6505 cm^3
• Polarizability: 37.386353 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.25
• LOG S: -2.87
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 4