1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase ID: 411969
• Molecular Formular: C18H17N5OS
• Molecular Mass: 351.42548
• Monoisotopic Mass: 351.11538119
• SMILES: c1(n2c(nn1)cccc2)C1CN(C(=O)c2[nH]c3c(c2)scc3)CCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1)scc2)N1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C18H17N5OS/c24-18(14-10-15-13(19-14)6-9-25-15)22-7-3-4-12(11-22)17-21-20-16-5-1-2-8-23(16)17/h1-2,5-6,8-10,12,19H,3-4,7,11H2
• InChIKey: IIARZLKOLNMCRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• Synonyms: 3-[1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)piperidin-3-yl][1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.812642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5508758
• LogD (pH = 7.4): 1.549603
• Log P: 1.5510757
• Molar Refractivity: 98.9612 cm^3
• Polarizability: 37.168488 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.53
• LOG S: -4.18
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2