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

• ChemBase ID: 783199
• Molecular Formular: C17H25N5OS
• Molecular Mass: 347.4783
• Monoisotopic Mass: 347.17798145
• SMILES: c1(ncn(n1)CCC)NC(=O)c1sc(C2N(C(C)C)CCC2)cc1
• Canonical SMILES: CCCn1cnc(n1)NC(=O)c1ccc(s1)C1CCCN1C(C)C
• InChI: InChI=1S/C17H25N5OS/c1-4-9-21-11-18-17(20-21)19-16(23)15-8-7-14(24-15)13-6-5-10-22(13)12(2)3/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,19,20,23)
• InChIKey: GYLAYTBFHCJJNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.226341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7348707
• LogD (pH = 7.4): 2.4754305
• Log P: 3.1975415
• Molar Refractivity: 110.4829 cm^3
• Polarizability: 36.68919 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -4.43
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6