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

• ChemBase ID: 459628
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)O
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)O)C
• InChI: InChI=1S/C11H17N3O2/c1-8(2)13-4-3-5-14-9(7-13)6-10(12-14)11(15)16/h6,8H,3-5,7H2,1-2H3,(H,15,16)
• InChIKey: UQNZFSFHNOYDPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1142685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7634035
• LogD (pH = 7.4): -1.806266
• Log P: -1.7637014
• Molar Refractivity: 72.3296 cm^3
• Polarizability: 23.107347 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.49
• LOG S: -1.25
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2