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

• ChemBase ID: 840809
• Molecular Formular: C18H28N4O3S
• Molecular Mass: 380.50492
• Monoisotopic Mass: 380.18821178
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)CCC(c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C)C
• InChI: InChI=1S/C18H28N4O3S/c1-14(18-6-5-15(2)25-18)7-10-21-8-4-9-22-17(13-21)11-16(20-22)12-19-26(3,23)24/h5-6,11,14,19H,4,7-10,12-13H2,1-3H3
• InChIKey: WLHHQCKBSYVXSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.197508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9723896
• LogD (pH = 7.4): -0.20048575
• Log P: 0.5986406
• Molar Refractivity: 113.4088 cm^3
• Polarizability: 39.752827 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -2.0