5-[(1-methyl-1H-imidazol-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase ID: 739132
• Molecular Formular: C13H17N5O2
• Molecular Mass: 275.30638
• Monoisotopic Mass: 275.13822481
• SMILES: c1(nn2c(c1)CN(Cc1n(ccn1)C)CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CCC2)Cc1nccn1C
• InChI: InChI=1S/C13H17N5O2/c1-16-6-3-14-12(16)9-17-4-2-5-18-10(8-17)7-11(15-18)13(19)20/h3,6-7H,2,4-5,8-9H2,1H3,(H,19,20)
• InChIKey: SMIARCCXMAKWLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1242747
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9604068
• LogD (pH = 7.4): -2.514011
• Log P: -1.9306419
• Molar Refractivity: 84.9533 cm^3
• Polarizability: 27.619043 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.04
• LOG S: -2.56
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 3