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

• ChemBase ID: 327855
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C18H20N6O3/c25-17(12-24-20-15-4-1-2-5-16(15)21-24)22-8-3-9-23-14(11-22)10-13(19-23)6-7-18(26)27/h1-2,4-5,10H,3,6-9,11-12H2,(H,26,27)
• InChIKey: VKKYPVARGRYZPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9414723
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0472176
• LogD (pH = 7.4): -2.6715739
• Log P: 0.521978
• Molar Refractivity: 119.0711 cm^3
• Polarizability: 37.759922 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.1
• LOG S: -2.83
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 5