N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyridine-3-sulfonamide

• ChemBase ID: 507873
• Molecular Formular: C17H25N5O2S
• Molecular Mass: 363.4777
• Monoisotopic Mass: 363.17289607
• SMILES: S(=O)(=O)(c1cnccc1)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)c1cccnc1)C
• InChI: InChI=1S/C17H25N5O2S/c1-14(2)12-21-7-4-8-22-16(13-21)9-15(20-22)10-19-25(23,24)17-5-3-6-18-11-17/h3,5-6,9,11,14,19H,4,7-8,10,12-13H2,1-2H3
• InChIKey: NLONIODWHSFKCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyridine-3-sulfonamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyridine-3-sulfonamide
• Synonyms: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyridine-3-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4917965
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.049837
• LogD (pH = 7.4): -0.2992986
• Log P: 0.5859443
• Molar Refractivity: 109.0103 cm^3
• Polarizability: 38.40804 Å^3
• Polar Surface Area: 80.12 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: 0.98
• LOG S: -1.68
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5