2-[(3-butanamidophenyl)formamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 586511
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1(C(NC(=O)c2cc(NC(=O)CCC)ccc2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-4-6-14(23)19-13-8-5-7-12(9-13)17(24)20-16(18(25)26)15-10(2)21-22-11(15)3/h5,7-9,16H,4,6H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)
• InChIKey: ZIEVABRSWFXUJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-butanamidophenyl)formamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: [(3-butanamidophenyl)formamido](3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• Synonyms: {[3-(butyrylamino)benzoyl]amino}(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8649201
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.83002555
• LogD (pH = 7.4): -1.9710143
• Log P: 0.80156136
• Molar Refractivity: 97.9951 cm^3
• Polarizability: 35.910282 Å^3
• Polar Surface Area: 124.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.17
• LOG S: -2.81
• Polar Surface Area: 124.18 Å^2
• Rotatable Bonds: 7