1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 676132
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(C(=O)N2CC(C(=O)O)CNCC2)cc(n[nH]1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C1CNCCN(C1)C(=O)c1[nH]nc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C17H20N4O3/c1-11-2-4-12(5-3-11)14-8-15(20-19-14)16(22)21-7-6-18-9-13(10-21)17(23)24/h2-5,8,13,18H,6-7,9-10H2,1H3,(H,19,20)(H,23,24)
• InChIKey: CDTVERMHJNFYIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1351888
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2983018
• LogD (pH = 7.4): -1.3275871
• Log P: -1.298114
• Molar Refractivity: 89.8964 cm^3
• Polarizability: 35.048515 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.11
• LOG S: -2.81
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 3