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

• ChemBase ID: 337938
• Molecular Formular: C18H19N7O3
• Molecular Mass: 381.38856
• Monoisotopic Mass: 381.1549375
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1ccc(n3nnnc3)cc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H19N7O3/c26-17(27)7-4-14-10-16-11-23(8-1-9-24(16)20-14)18(28)13-2-5-15(6-3-13)25-12-19-21-22-25/h2-3,5-6,10,12H,1,4,7-9,11H2,(H,26,27)
• InChIKey: MJLRTODIUCBZAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9354277
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.3493897
• LogD (pH = 7.4): -2.9711533
• Log P: 0.22566459
• Molar Refractivity: 113.6394 cm^3
• Polarizability: 37.64506 Å^3
• Polar Surface Area: 119.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.15
• LOG S: -2.31
• Polar Surface Area: 119.03 Å^2
• Rotatable Bonds: 5