5-(1-{[1-(2-fluorophenyl)-1H-pyrrol-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 625558
• Molecular Formular: C20H20FN3OS
• Molecular Mass: 369.4557032
• Monoisotopic Mass: 369.1311115
• SMILES: n1(c(CN2C(c3sc(C(=O)N)cc3)CCC2)ccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1cccc1CN1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C20H20FN3OS/c21-15-6-1-2-7-16(15)24-12-3-5-14(24)13-23-11-4-8-17(23)18-9-10-19(26-18)20(22)25/h1-3,5-7,9-10,12,17H,4,8,11,13H2,(H2,22,25)
• InChIKey: NBIRYNXNVYRLOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{[1-(2-fluorophenyl)-1H-pyrrol-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-(1-{[1-(2-fluorophenyl)pyrrol-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: 5-(1-{[1-(2-fluorophenyl)-1H-pyrrol-2-yl]methyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.49264
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.011829
• LogD (pH = 7.4): 3.6580954
• Log P: 4.0248632
• Molar Refractivity: 112.0232 cm^3
• Polarizability: 39.06502 Å^3
• Polar Surface Area: 51.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.85
• LOG S: -5.18
• Polar Surface Area: 51.26 Å^2
• Rotatable Bonds: 5