1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 565474
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(C(=O)O)CNCC1
• Canonical SMILES: OC(=O)C1CNCCN(C1)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C18H24N4O2/c1-12-3-4-13(2)16(7-12)17-14(9-20-21-17)10-22-6-5-19-8-15(11-22)18(23)24/h3-4,7,9,15,19H,5-6,8,10-11H2,1-2H3,(H,20,21)(H,23,24)
• InChIKey: NVPRBXKAKJFAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7568746
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7605399
• LogD (pH = 7.4): -0.31053504
• Log P: -0.15829085
• Molar Refractivity: 94.731 cm^3
• Polarizability: 37.337418 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.01
• LOG S: -5.38
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 4