5-benzyl-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 582151
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)N(Cc1oncc1)C
• Canonical SMILES: CN(C(=O)c1nn2c(c1)CN(CCC2)Cc1ccccc1)Cc1ccno1
• InChI: InChI=1S/C20H23N5O2/c1-23(15-18-8-9-21-27-18)20(26)19-12-17-14-24(10-5-11-25(17)22-19)13-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-15H2,1H3
• InChIKey: TVVVYSKCPAMVIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-benzyl-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-benzyl-N-(isoxazol-5-ylmethyl)-N-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.06579811
• LogD (pH = 7.4): 1.3817339
• Log P: 1.568274
• Molar Refractivity: 115.3225 cm^3
• Polarizability: 38.7594 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.2
• LOG S: -2.89
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 5