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

• ChemBase ID: 323438
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2cc(no2)C2CC2)CCC1)C
• Canonical SMILES: O=C(c1onc(c1)C1CC1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O4S/c1-26(23,24)20-5-2-6-21-13(10-20)7-12(18-21)9-17-16(22)15-8-14(19-25-15)11-3-4-11/h7-8,11H,2-6,9-10H2,1H3,(H,17,22)
• InChIKey: AJKHKGGCQIFITN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.289444
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0511833
• LogD (pH = 7.4): -1.051204
• Log P: -1.051154
• Molar Refractivity: 105.5259 cm^3
• Polarizability: 36.071056 Å^3
• Polar Surface Area: 110.33 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: -0.81
• LOG S: -2.58
• Polar Surface Area: 110.33 Å^2
• Rotatable Bonds: 4