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

• ChemBase ID: 651244
• Molecular Formular: C17H23FN4O3S
• Molecular Mass: 382.4529232
• Monoisotopic Mass: 382.14748984
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C17H23FN4O3S/c1-25-17-5-4-13(8-16(17)18)11-21-6-3-7-22-15(12-21)9-14(20-22)10-19-26(2,23)24/h4-5,8-9,19H,3,6-7,10-12H2,1-2H3
• InChIKey: KEJVBNPCGMVJLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.193943
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4924068
• LogD (pH = 7.4): 0.09064181
• Log P: 0.3815681
• Molar Refractivity: 108.5662 cm^3
• Polarizability: 37.897144 Å^3
• Polar Surface Area: 76.46 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: 0.07
• LOG S: -2.35
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5