5-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase ID: 855085
• Molecular Formular: C14H19N5O4S
• Molecular Mass: 353.39676
• Monoisotopic Mass: 353.11577511
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1Cc2n(nc(c2)C(=O)O)CCC1
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C14H19N5O4S/c1-3-18-10(2)13(8-15-18)24(22,23)17-5-4-6-19-11(9-17)7-12(16-19)14(20)21/h7-8H,3-6,9H2,1-2H3,(H,20,21)
• InChIKey: OMRAHYQKCCZHAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC Traditional name: 5-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• Synonyms: 5-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1672258
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2956767
• LogD (pH = 7.4): -3.4364479
• Log P: 0.01506038
• Molar Refractivity: 109.9851 cm^3
• Polarizability: 33.339546 Å^3
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.86
• LOG S: -2.51
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 3