1-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-1,2,3-triazole

• ChemBase ID: 773458
• Molecular Formular: C19H20N6S
• Molecular Mass: 364.4673
• Monoisotopic Mass: 364.14701567
• SMILES: c1(nnn(c1)Cc1nc2n(c1)cccc2)c1scc(c1)CN1CCCC1
• Canonical SMILES: C1CCN(C1)Cc1csc(c1)c1nnn(c1)Cc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H20N6S/c1-2-8-24-11-16(20-19(24)5-1)12-25-13-17(21-22-25)18-9-15(14-26-18)10-23-6-3-4-7-23/h1-2,5,8-9,11,13-14H,3-4,6-7,10,12H2
• InChIKey: SBCFAWXKXZKTNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-1,2,3-triazole
• Synonyms: 2-({4-[4-(pyrrolidin-1-ylmethyl)-2-thienyl]-1H-1,2,3-triazol-1-yl}methyl)imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.89915377
• LogD (pH = 7.4): 1.2635067
• Log P: 2.7698965
• Molar Refractivity: 115.025 cm^3
• Polarizability: 40.197502 Å^3
• Polar Surface Area: 51.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.08
• LOG S: -2.63
• Polar Surface Area: 51.25 Å^2
• Rotatable Bonds: 5