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

• ChemBase ID: 590810
• Molecular Formular: C16H22N4O3S2
• Molecular Mass: 382.50088
• Monoisotopic Mass: 382.11333258
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)CCc2cscc2)CCC1)C
• Canonical SMILES: O=C(CCc1cscc1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H22N4O3S2/c1-25(22,23)19-6-2-7-20-15(11-19)9-14(18-20)10-17-16(21)4-3-13-5-8-24-12-13/h5,8-9,12H,2-4,6-7,10-11H2,1H3,(H,17,21)
• InChIKey: NPCUGGSAWKKAOK-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)-3-(thiophen-3-yl)propanamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(thiophen-3-yl)propanamide
• Synonyms: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-(3-thienyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.916115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0417191
• LogD (pH = 7.4): -0.04169129
• Log P: -0.041690923
• Molar Refractivity: 107.9739 cm^3
• Polarizability: 37.82927 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.08
• LOG S: -3.37
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5