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

• ChemBase ID: 516991
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)[C@H]1NCC1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)[C@@H]1CCN1
• InChI: InChI=1S/C14H20N4O3/c19-13(20)3-2-10-8-11-9-17(6-1-7-18(11)16-10)14(21)12-4-5-15-12/h8,12,15H,1-7,9H2,(H,19,20)/t12-/m0/s1
• InChIKey: QLBXIAFFNLLVIC-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.644884
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5332727
• LogD (pH = 7.4): -3.5355232
• Log P: -3.530055
• Molar Refractivity: 86.81 cm^3
• Polarizability: 29.24744 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.22
• LOG S: -1.6
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4