5-(2-phenyl-1H-imidazole-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase ID: 643321
• Molecular Formular: C18H17N5O3
• Molecular Mass: 351.35928
• Monoisotopic Mass: 351.13313943
• SMILES: c1(nc([nH]c1)c1ccccc1)C(=O)N1Cc2n(nc(c2)C(=O)O)CCC1
• Canonical SMILES: O=C(c1c[nH]c(n1)c1ccccc1)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C18H17N5O3/c24-17(15-10-19-16(20-15)12-5-2-1-3-6-12)22-7-4-8-23-13(11-22)9-14(21-23)18(25)26/h1-3,5-6,9-10H,4,7-8,11H2,(H,19,20)(H,25,26)
• InChIKey: PRDGFHCSTBWITJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenyl-1H-imidazole-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC Traditional name: 5-(2-phenyl-1H-imidazole-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• Synonyms: 5-[(2-phenyl-1H-imidazol-4-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4381504
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7387276
• LogD (pH = 7.4): -1.8835244
• Log P: 1.0046827
• Molar Refractivity: 115.7883 cm^3
• Polarizability: 35.660652 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.61
• LOG S: -3.14
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3