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

• ChemBase ID: 448761
• Molecular Formular: C13H21N3O4
• Molecular Mass: 283.32354
• Monoisotopic Mass: 283.15320617
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C[C@H](O)CO
• Canonical SMILES: OC[C@H](CN1CCCn2c(C1)cc(n2)CCC(=O)O)O
• InChI: InChI=1S/C13H21N3O4/c17-9-12(18)8-15-4-1-5-16-11(7-15)6-10(14-16)2-3-13(19)20/h6,12,17-18H,1-5,7-9H2,(H,19,20)/t12-/m0/s1
• InChIKey: RQAUXCAMIJGTIA-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.86549
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.9017413
• LogD (pH = 7.4): -4.1086483
• Log P: -3.9044573
• Molar Refractivity: 84.0176 cm^3
• Polarizability: 28.10401 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.54
• LOG S: -2.02
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 6