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

• ChemBase ID: 360016
• Molecular Formular: C14H19N5OS
• Molecular Mass: 305.39856
• Monoisotopic Mass: 305.13103125
• SMILES: n1nc(cn1C(C)C)NC(=O)c1sc(cc1)C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)Nc1nnn(c1)C(C)C
• InChI: InChI=1S/C14H19N5OS/c1-9(2)19-8-13(17-18-19)16-14(20)12-6-5-11(21-12)10-4-3-7-15-10/h5-6,8-10,15H,3-4,7H2,1-2H3,(H,16,20)
• InChIKey: BKXNOKBVJNNCNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.100148
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6032226
• LogD (pH = 7.4): 0.5863076
• Log P: 2.5491896
• Molar Refractivity: 95.466 cm^3
• Polarizability: 31.189186 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.73
• LOG S: -2.05
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4