5-({2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}methyl)thiophene-2-carboxylic acid

• ChemBase ID: 825766
• Molecular Formular: C16H12N4O3S
• Molecular Mass: 340.35648
• Monoisotopic Mass: 340.06301126
• SMILES: c1(n(Cc2sc(C(=O)O)cc2)ccn1)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: OC(=O)c1ccc(s1)Cn1ccnc1c1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C16H12N4O3S/c21-16(22)14-4-1-10(24-14)9-20-8-7-17-15(20)13-3-2-12(23-13)11-5-6-18-19-11/h1-8H,9H2,(H,18,19)(H,21,22)
• InChIKey: RQNFIJCFJYSPLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}methyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-({2-[5-(1H-pyrazol-3-yl)furan-2-yl]imidazol-1-yl}methyl)thiophene-2-carboxylic acid
• Synonyms: 5-({2-[5-(1H-pyrazol-3-yl)-2-furyl]-1H-imidazol-1-yl}methyl)thiophene-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.3457386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0298921
• LogD (pH = 7.4): -0.43238932
• Log P: 1.7067754
• Molar Refractivity: 98.2739 cm^3
• Polarizability: 34.433792 Å^3
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.58
• LOG S: -3.03
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 5