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

• ChemBase ID: 859379
• Molecular Formular: C16H26N6O2S
• Molecular Mass: 366.48164
• Monoisotopic Mass: 366.1837951
• SMILES: c1(S(=O)(=O)NCc2nn3c(c2)CN(CC(C)C)CCC3)ncn(c1)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)c1ncn(c1)C)C
• InChI: InChI=1S/C16H26N6O2S/c1-13(2)9-21-5-4-6-22-15(10-21)7-14(19-22)8-18-25(23,24)16-11-20(3)12-17-16/h7,11-13,18H,4-6,8-10H2,1-3H3
• InChIKey: AFGVKPIOLOXOAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.881128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.125007
• LogD (pH = 7.4): -0.3886752
• Log P: 0.22105514
• Molar Refractivity: 109.3322 cm^3
• Polarizability: 37.91935 Å^3
• Polar Surface Area: 85.05 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: -0.36
• LOG S: -1.87
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5