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

• ChemBase ID: 659503
• Molecular Formular: C16H22N4O3S2
• Molecular Mass: 382.50088
• Monoisotopic Mass: 382.11333258
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1cc(sc1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C16H22N4O3S2/c1-12(21)16-6-13(11-24-16)9-19-4-3-5-20-15(10-19)7-14(18-20)8-17-25(2,22)23/h6-7,11,17H,3-5,8-10H2,1-2H3
• InChIKey: YTLQVBZMNPYGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(5-acetylthiophen-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC Traditional name: N-({5-[(5-acetylthiophen-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• Synonyms: N-({5-[(5-acetyl-3-thienyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.193194
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8190772
• LogD (pH = 7.4): -0.15415877
• Log P: -0.13293369
• Molar Refractivity: 109.1793 cm^3
• Polarizability: 38.121235 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: 5
• H Donor: 1
• Log P: -0.82
• LOG S: -1.59
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5