N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide

• ChemBase ID: 731611
• Molecular Formular: C13H17N5OS
• Molecular Mass: 291.37198
• Monoisotopic Mass: 291.11538119
• SMILES: c1(nnn(c1)C(C)C)NC(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)Nc1nnn(c1)C(C)C
• InChI: InChI=1S/C13H17N5OS/c1-9(2)18-8-12(15-16-18)14-13(19)17-5-3-11-10(7-17)4-6-20-11/h4,6,8-9H,3,5,7H2,1-2H3,(H,14,19)
• InChIKey: VCQQQUPCZSYUNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide
• IUPAC Traditional name: N-(1-isopropyl-1,2,3-triazol-4-yl)-4H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide
• Synonyms: N-(1-isopropyl-1H-1,2,3-triazol-4-yl)-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.859994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4168286
• LogD (pH = 7.4): 2.4166875
• Log P: 2.4168305
• Molar Refractivity: 91.0549 cm^3
• Polarizability: 28.983187 Å^3
• Polar Surface Area: 63.05 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: 0.75
• LOG S: -1.97
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 2