N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 627403
• Molecular Formular: C17H18N6OS
• Molecular Mass: 354.42942
• Monoisotopic Mass: 354.12628023
• SMILES: n1c(n[nH]c1CNC(=O)c1sc(cc1)C1NCCC1)c1ccncc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C17H18N6OS/c24-17(14-4-3-13(25-14)12-2-1-7-19-12)20-10-15-21-16(23-22-15)11-5-8-18-9-6-11/h3-6,8-9,12,19H,1-2,7,10H2,(H,20,24)(H,21,22,23)
• InChIKey: JRAXHGBPTDIYGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.754116
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.500037
• LogD (pH = 7.4): -0.24545273
• Log P: 0.21362521
• Molar Refractivity: 107.2216 cm^3
• Polarizability: 36.747787 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.77
• LOG S: -2.44
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 5