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

• ChemBase ID: 602384
• Molecular Formular: C18H26N6O3
• Molecular Mass: 374.43744
• Monoisotopic Mass: 374.20663872
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C)C
• InChI: InChI=1S/C18H26N6O3/c1-5-15-20-12(2)16(27-15)17(25)19-10-13-9-14-11-23(18(26)22(3)4)7-6-8-24(14)21-13/h9H,5-8,10-11H2,1-4H3,(H,19,25)
• InChIKey: DNIWREUPOUTEDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• Synonyms: 2-({[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]amino}methyl)-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.756752
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.811265
• LogD (pH = 7.4): -0.81123644
• Log P: -0.8112359
• Molar Refractivity: 111.3308 cm^3
• Polarizability: 37.362564 Å^3
• Polar Surface Area: 96.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.58
• LOG S: -2.75
• Polar Surface Area: 96.5 Å^2
• Rotatable Bonds: 4