N-[2-(1H-imidazol-4-yl)ethyl]-5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 650558
• Molecular Formular: C19H24N6OS
• Molecular Mass: 384.49846
• Monoisotopic Mass: 384.17323042
• SMILES: s1c(C2N(Cc3cn(nc3)C)CCC2)ccc1C(=O)NCCc1nc[nH]c1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC1c1ccc(s1)C(=O)NCCc1nc[nH]c1
• InChI: InChI=1S/C19H24N6OS/c1-24-11-14(9-23-24)12-25-8-2-3-16(25)17-4-5-18(27-17)19(26)21-7-6-15-10-20-13-22-15/h4-5,9-11,13,16H,2-3,6-8,12H2,1H3,(H,20,22)(H,21,26)
• InChIKey: WSMZAOMPCRAUFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-5-{1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.044167
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1536247
• LogD (pH = 7.4): 1.1989412
• Log P: 1.5766652
• Molar Refractivity: 117.7216 cm^3
• Polarizability: 40.107883 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.97
• LOG S: -2.83
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 7