3-{6-hydroxy-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}propanoic acid

• ChemBase ID: 785405
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(CN(CCC(=O)O)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)CCC(=O)O)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C18H24N4O3/c23-16-12-21(7-6-17(24)25)8-9-22(13-16)11-15-10-19-20-18(15)14-4-2-1-3-5-14/h1-5,10,16,23H,6-9,11-13H2,(H,19,20)(H,24,25)
• InChIKey: NBDAXELFVBNQBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-hydroxy-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}propanoic acid
• IUPAC Traditional name: 3-{6-hydroxy-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}propanoic acid
• Synonyms: 3-{6-hydroxy-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.500172
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6590337
• LogD (pH = 7.4): -1.552053
• Log P: -1.5515083
• Molar Refractivity: 95.8489 cm^3
• Polarizability: 38.10639 Å^3
• Polar Surface Area: 92.69 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: 0.69
• LOG S: -4.37
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 6