2-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,3-benzothiazole-6-sulfonamide

• ChemBase ID: 593806
• Molecular Formular: C16H19N5O2S2
• Molecular Mass: 377.48436
• Monoisotopic Mass: 377.09801687
• SMILES: S(=O)(=O)(c1cc2sc(nc2cc1)C)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)S(=O)(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H19N5O2S2/c1-11-19-15-4-3-14(8-16(15)24-11)25(22,23)18-9-12-7-13-10-17-5-2-6-21(13)20-12/h3-4,7-8,17-18H,2,5-6,9-10H2,1H3
• InChIKey: NQVSADVBRVVYSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.925636
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2173443
• LogD (pH = 7.4): -0.5884787
• Log P: 0.46778274
• Molar Refractivity: 107.6397 cm^3
• Polarizability: 39.004005 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.42
• LOG S: -1.3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 3