2-(5-chlorothiophen-2-yl)-1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-imidazole

• ChemBase ID: 489409
• Molecular Formular: C14H15ClN4S
• Molecular Mass: 306.8137
• Monoisotopic Mass: 306.07059518
• SMILES: c1(n(C(Cc2[nH]nc(c2)C)C)ccn1)c1sc(cc1)Cl
• Canonical SMILES: Cc1n[nH]c(c1)CC(n1ccnc1c1ccc(s1)Cl)C
• InChI: InChI=1S/C14H15ClN4S/c1-9-7-11(18-17-9)8-10(2)19-6-5-16-14(19)12-3-4-13(15)20-12/h3-7,10H,8H2,1-2H3,(H,17,18)
• InChIKey: LMTQHMAXBRKXQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chlorothiophen-2-yl)-1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-imidazole
• IUPAC Traditional name: 2-(5-chlorothiophen-2-yl)-1-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]imidazole
• Synonyms: 5-{2-[2-(5-chloro-2-thienyl)-1H-imidazol-1-yl]propyl}-3-methyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167554
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.955472
• LogD (pH = 7.4): 3.20242
• Log P: 3.206974
• Molar Refractivity: 91.9189 cm^3
• Polarizability: 31.542015 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.05
• LOG S: -4.04
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4