1-(1,3-dihydroxypropan-2-yl)-4-[3-(1H-pyrazol-4-yl)propanoyl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 711383
• Molecular Formular: C15H24N4O5
• Molecular Mass: 340.37486
• Monoisotopic Mass: 340.17466989
• SMILES: C1(C(=O)O)CN(C(=O)CCc2c[nH]nc2)CCN(C1)C(CO)CO
• Canonical SMILES: OCC(N1CCN(CC(C1)C(=O)O)C(=O)CCc1c[nH]nc1)CO
• InChI: InChI=1S/C15H24N4O5/c20-9-13(10-21)18-3-4-19(8-12(7-18)15(23)24)14(22)2-1-11-5-16-17-6-11/h5-6,12-13,20-21H,1-4,7-10H2,(H,16,17)(H,23,24)
• InChIKey: VYUNRYRDLKVOPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-dihydroxypropan-2-yl)-4-[3-(1H-pyrazol-4-yl)propanoyl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(1,3-dihydroxypropan-2-yl)-4-[3-(1H-pyrazol-4-yl)propanoyl]-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[2-hydroxy-1-(hydroxymethyl)ethyl]-4-[3-(1H-pyrazol-4-yl)propanoyl]-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.205767
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.525567
• LogD (pH = 7.4): -4.608867
• Log P: -4.5269704
• Molar Refractivity: 86.4154 cm^3
• Polarizability: 33.130524 Å^3
• Polar Surface Area: 129.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 4
• Log P: -0.43
• LOG S: -2.62
• Polar Surface Area: 129.99 Å^2
• Rotatable Bonds: 7