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

• ChemBase ID: 566602
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1cc3nn[nH]c3cc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C17H18N6O3/c24-16(25)5-3-12-9-13-10-22(6-1-7-23(13)20-12)17(26)11-2-4-14-15(8-11)19-21-18-14/h2,4,8-9H,1,3,5-7,10H2,(H,24,25)(H,18,19,21)
• InChIKey: XTZSCVQBCQGSNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8906946
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1030892
• LogD (pH = 7.4): -2.7657206
• Log P: 0.5162766
• Molar Refractivity: 104.7046 cm^3
• Polarizability: 35.721985 Å^3
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.46
• LOG S: -2.7
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 4