3-{5-[4-(thiophen-2-yl)butanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase ID: 557567
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C(=O)CCCc1sccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CCCc1cccs1
• InChI: InChI=1S/C18H23N3O3S/c22-17(6-1-4-16-5-2-11-25-16)20-9-3-10-21-15(13-20)12-14(19-21)7-8-18(23)24/h2,5,11-12H,1,3-4,6-10,13H2,(H,23,24)
• InChIKey: BCYSMXBXPZYTRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9414635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4012286
• LogD (pH = 7.4): -1.2231278
• Log P: 1.9704243
• Molar Refractivity: 107.0018 cm^3
• Polarizability: 36.679207 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -3.18
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7