3-[5-(5-acetylthiophene-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase ID: 711684
• Molecular Formular: C17H19N3O4S
• Molecular Mass: 361.41546
• Monoisotopic Mass: 361.1096271
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1sc(cc1)C(=O)C)C2
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCCN(C2)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C17H19N3O4S/c1-11(21)14-4-5-15(25-14)17(24)19-7-2-8-20-13(10-19)9-12(18-20)3-6-16(22)23/h4-5,9H,2-3,6-8,10H2,1H3,(H,22,23)
• InChIKey: XYQFHTJTVIDFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(5-acetylthiophene-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(5-acetylthiophene-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• Synonyms: 3-{5-[(5-acetyl-2-thienyl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.806102
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.90971327
• LogD (pH = 7.4): -2.4705245
• Log P: 0.79120857
• Molar Refractivity: 103.7813 cm^3
• Polarizability: 34.7841 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.07
• LOG S: -3.08
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 5