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

• ChemBase ID: 820245
• Molecular Formular: C18H20N6O3S
• Molecular Mass: 400.4548
• Monoisotopic Mass: 400.13175953
• SMILES: c1(C(=O)N2C(c3sc(C(=O)Nc4ncn(n4)C)cc3)CCC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCCC1c1ccc(s1)C(=O)Nc1ncn(n1)C
• InChI: InChI=1S/C18H20N6O3S/c1-3-11-9-13(27-22-11)17(26)24-8-4-5-12(24)14-6-7-15(28-14)16(25)20-18-19-10-23(2)21-18/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,20,21,25)
• InChIKey: ACPXZWJGLMJETA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.066774
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1349478
• LogD (pH = 7.4): 2.1262712
• Log P: 2.1350605
• Molar Refractivity: 117.5225 cm^3
• Polarizability: 38.127316 Å^3
• Polar Surface Area: 106.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.6
• LOG S: -3.49
• Polar Surface Area: 106.15 Å^2
• Rotatable Bonds: 5