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

• ChemBase ID: 461308
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: c1(c(C(=O)NC(c2c([nH]nc2C)C)C(=O)O)c(c(s1)C)C)n1cccc1
• Canonical SMILES: O=C(c1c(C)c(sc1n1cccc1)C)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H20N4O3S/c1-9-12(4)26-17(22-7-5-6-8-22)13(9)16(23)19-15(18(24)25)14-10(2)20-21-11(14)3/h5-8,15H,1-4H3,(H,19,23)(H,20,21)(H,24,25)
• InChIKey: FLZJWWCUTZFVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3892903
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9711381
• LogD (pH = 7.4): 0.22891647
• Log P: 2.9189076
• Molar Refractivity: 110.0198 cm^3
• Polarizability: 36.8536 Å^3
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.16
• LOG S: -4.62
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 5