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

• ChemBase ID: 760699
• Molecular Formular: C17H31N5O2S
• Molecular Mass: 369.52534
• Monoisotopic Mass: 369.21984626
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)CC1(CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)(C)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C17H31N5O2S/c1-17(5-9-20(2)10-6-17)14-21-7-4-8-22-16(13-21)11-15(19-22)12-18-25(3,23)24/h11,18H,4-10,12-14H2,1-3H3
• InChIKey: FMTRZKXSUHZSTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.264288
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.4262643
• LogD (pH = 7.4): -3.290966
• Log P: -0.7498763
• Molar Refractivity: 111.9412 cm^3
• Polarizability: 39.750534 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.15
• LOG S: -2.32
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4