N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 407131
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)c2sc(cc2)C2NCCC2)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C19H21N5OS/c1-2-17-22-18(24-23-17)12-5-3-6-13(11-12)21-19(25)16-9-8-15(26-16)14-7-4-10-20-14/h3,5-6,8-9,11,14,20H,2,4,7,10H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: AHDKQEUKYRIXDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.356143
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.25106257
• LogD (pH = 7.4): 0.89577293
• Log P: 1.8596038
• Molar Refractivity: 116.0649 cm^3
• Polarizability: 39.576115 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.34
• LOG S: -3.88
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5