5-(1,3-benzothiazol-2-yl)-N-(2-hydroxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 618623
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: c1(nc2c(s1)cccc2)N1Cc2n(nc(c2)C(=O)NCCO)CCC1
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CCC2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H19N5O2S/c23-9-6-18-16(24)14-10-12-11-21(7-3-8-22(12)20-14)17-19-13-4-1-2-5-15(13)25-17/h1-2,4-5,10,23H,3,6-9,11H2,(H,18,24)
• InChIKey: VNILEKDLXPSFBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-benzothiazol-2-yl)-N-(2-hydroxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-(1,3-benzothiazol-2-yl)-N-(2-hydroxyethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-(1,3-benzothiazol-2-yl)-N-(2-hydroxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.020618
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.636166
• LogD (pH = 7.4): 1.6365938
• Log P: 1.6365994
• Molar Refractivity: 107.2159 cm^3
• Polarizability: 36.873936 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -3.21
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4