2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]formamido}acetic acid

• ChemBase ID: 358780
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: c1(C(NC(=O)c2cc(n[nH]2)c2n(ccc2)C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C16H18N6O3/c1-8-13(9(2)19-18-8)14(16(24)25)17-15(23)11-7-10(20-21-11)12-5-4-6-22(12)3/h4-7,14H,1-3H3,(H,17,23)(H,18,19)(H,20,21)(H,24,25)
• InChIKey: WOBZQRAWDHIYEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]formamido}acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)({[5-(1-methylpyrrol-2-yl)-2H-pyrazol-3-yl]formamido})acetic acid
• Synonyms: (3,5-dimethyl-1H-pyrazol-4-yl)({[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}amino)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9254785
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.6344903
• LogD (pH = 7.4): -2.8585484
• Log P: -0.062915124
• Molar Refractivity: 91.7663 cm^3
• Polarizability: 34.55023 Å^3
• Polar Surface Area: 128.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.25
• LOG S: -3.22
• Polar Surface Area: 128.69 Å^2
• Rotatable Bonds: 5