1-(2-{[(1,3-benzothiazol-2-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one

• ChemBase ID: 756814
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c12n(nc(c1)CNc1nc3c(s1)cccc3)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1nc2c(s1)cccc2
• InChI: InChI=1S/C17H19N5OS/c1-12(23)21-7-4-8-22-14(11-21)9-13(20-22)10-18-17-19-15-5-2-3-6-16(15)24-17/h2-3,5-6,9H,4,7-8,10-11H2,1H3,(H,18,19)
• InChIKey: ZRYUKABWYSAMRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(1,3-benzothiazol-2-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)ethan-1-one
• IUPAC Traditional name: 1-{2-[(1,3-benzothiazol-2-ylamino)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethanone
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.797679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4782023
• LogD (pH = 7.4): 1.4809961
• Log P: 1.481032
• Molar Refractivity: 105.3774 cm^3
• Polarizability: 36.515923 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.44
• LOG S: -2.92
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3