methyl 5-(2-amino-1,3-benzothiazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 817637
• Molecular Formular: C17H17N5O3S
• Molecular Mass: 371.41358
• Monoisotopic Mass: 371.10521043
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc3nc(sc3cc1)N)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1ccc2c(c1)nc(s2)N
• InChI: InChI=1S/C17H17N5O3S/c1-25-16(24)13-8-11-9-21(5-2-6-22(11)20-13)15(23)10-3-4-14-12(7-10)19-17(18)26-14/h3-4,7-8H,2,5-6,9H2,1H3,(H2,18,19)
• InChIKey: GQXWLWQZZROFAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2-amino-1,3-benzothiazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-(2-amino-1,3-benzothiazole-5-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(2-amino-1,3-benzothiazol-5-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.231674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4112282
• LogD (pH = 7.4): 1.4168129
• Log P: 1.4168847
• Molar Refractivity: 108.1174 cm^3
• Polarizability: 37.110332 Å^3
• Polar Surface Area: 103.34 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: 1.43
• LOG S: -3.13
• Polar Surface Area: 103.34 Å^2
• Rotatable Bonds: 3