N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(1H-pyrazol-1-yl)propanamide

• ChemBase ID: 537781
• Molecular Formular: C15H22N6O3S
• Molecular Mass: 366.43858
• Monoisotopic Mass: 366.14740959
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C(n2nccc2)C)CCC1)C
• Canonical SMILES: O=C(C(n1cccn1)C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H22N6O3S/c1-12(20-7-3-5-17-20)15(22)16-10-13-9-14-11-19(25(2,23)24)6-4-8-21(14)18-13/h3,5,7,9,12H,4,6,8,10-11H2,1-2H3,(H,16,22)
• InChIKey: JFKAUDWJJRLHMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.828764
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4299755
• LogD (pH = 7.4): -1.4298453
• Log P: -1.4298422
• Molar Refractivity: 114.4414 cm^3
• Polarizability: 36.002815 Å^3
• Polar Surface Area: 102.12 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: -1.19
• LOG S: -2.17
• Polar Surface Area: 102.12 Å^2
• Rotatable Bonds: 4