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

• ChemBase ID: 729982
• Molecular Formular: C14H22N4O3
• Molecular Mass: 294.34948
• Monoisotopic Mass: 294.16919058
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)[C@@H](NC)C)C2
• Canonical SMILES: CN[C@H](C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O)C
• InChI: InChI=1S/C14H22N4O3/c1-10(15-2)14(21)17-6-3-7-18-12(9-17)8-11(16-18)4-5-13(19)20/h8,10,15H,3-7,9H2,1-2H3,(H,19,20)/t10-/m0/s1
• InChIKey: MBEAUGQYTQPZIL-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(2S)-2-(methylamino)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[(2S)-2-(methylamino)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• Synonyms: 3-[5-(N-methyl-L-alanyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6448832
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0646913
• LogD (pH = 7.4): -3.0715587
• Log P: -3.0616038
• Molar Refractivity: 88.6622 cm^3
• Polarizability: 29.961115 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.83
• LOG S: -1.95
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5