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

• ChemBase ID: 781081
• Molecular Formular: C18H23FN4O2S
• Molecular Mass: 378.4642232
• Monoisotopic Mass: 378.15257522
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)C/C=C/c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C18H23FN4O2S/c1-26(24,25)20-13-17-12-18-14-22(10-3-11-23(18)21-17)9-2-4-15-5-7-16(19)8-6-15/h2,4-8,12,20H,3,9-11,13-14H2,1H3/b4-2+
• InChIKey: DLNARZRTPPGZHY-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.194618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.98440105
• LogD (pH = 7.4): 0.70536417
• Log P: 1.149155
• Molar Refractivity: 112.4216 cm^3
• Polarizability: 38.842976 Å^3
• Polar Surface Area: 67.23 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: 0.92
• LOG S: -1.74
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5