4-{2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]ethyl}benzoic acid

• ChemBase ID: 744094
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCc1ccc(C(=O)O)cc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H21N3O3/c1-3-10-20-12(2)15(11-19-20)16(21)18-9-8-13-4-6-14(7-5-13)17(22)23/h4-7,11H,3,8-10H2,1-2H3,(H,18,21)(H,22,23)
• InChIKey: QYQTVUWPTFYARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]ethyl}benzoic acid
• IUPAC Traditional name: 4-{2-[(5-methyl-1-propylpyrazol-4-yl)formamido]ethyl}benzoic acid
• Synonyms: 4-(2-{[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]amino}ethyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0690618
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.780538
• LogD (pH = 7.4): -0.8938328
• Log P: 2.2250311
• Molar Refractivity: 99.9826 cm^3
• Polarizability: 32.80578 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.44
• LOG S: -3.58
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7