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

• ChemBase ID: 673306
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: S(=O)(=O)(c1cnccc1)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNS(=O)(=O)c1cccnc1
• InChI: InChI=1S/C15H19N5O3S/c1-12(21)19-6-3-7-20-14(11-19)8-13(18-20)9-17-24(22,23)15-4-2-5-16-10-15/h2,4-5,8,10,17H,3,6-7,9,11H2,1H3
• InChIKey: XUCKTMPFCLXKHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.44755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2042738
• LogD (pH = 7.4): -1.2076198
• Log P: -1.2041876
• Molar Refractivity: 99.5373 cm^3
• Polarizability: 34.551727 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.91
• LOG S: -2.28
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 3