N-methyl-5-(1-{[5-(4H-1,2,4-triazol-3-ylsulfanyl)furan-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 380409
• Molecular Formular: C17H19N5O2S2
• Molecular Mass: 389.49506
• Monoisotopic Mass: 389.09801687
• SMILES: s1c(C2N(Cc3oc(Sc4[nH]cnn4)cc3)CCC2)ccc1C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1Cc1ccc(o1)Sc1nnc[nH]1
• InChI: InChI=1S/C17H19N5O2S2/c1-18-16(23)14-6-5-13(25-14)12-3-2-8-22(12)9-11-4-7-15(24-11)26-17-19-10-20-21-17/h4-7,10,12H,2-3,8-9H2,1H3,(H,18,23)(H,19,20,21)
• InChIKey: AIMRTDAKPQTDSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-(1-{[5-(4H-1,2,4-triazol-3-ylsulfanyl)furan-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-methyl-5-(1-{[5-(4H-1,2,4-triazol-3-ylsulfanyl)furan-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: N-methyl-5-(1-{[5-(4H-1,2,4-triazol-3-ylthio)-2-furyl]methyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.151186
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41285175
• LogD (pH = 7.4): 1.1222154
• Log P: 1.1412104
• Molar Refractivity: 104.0462 cm^3
• Polarizability: 38.799046 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.52
• LOG S: -3.34
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 6