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

• ChemBase ID: 626594
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: n1c(NC(=O)c2sc(C3N(CC(C)C)CCC3)cc2)cnn1C
• Canonical SMILES: CC(CN1CCCC1c1ccc(s1)C(=O)Nc1cnn(n1)C)C
• InChI: InChI=1S/C16H23N5OS/c1-11(2)10-21-8-4-5-12(21)13-6-7-14(23-13)16(22)18-15-9-17-20(3)19-15/h6-7,9,11-12H,4-5,8,10H2,1-3H3,(H,18,19,22)
• InChIKey: ROENUCBUEMYRSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.795375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.008336586
• LogD (pH = 7.4): 1.6493984
• Log P: 3.013732
• Molar Refractivity: 105.9091 cm^3
• Polarizability: 34.84437 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -3.58
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5