5-{1-[(2-methylphenyl)methyl]pyrrolidin-2-yl}-N-(pyridin-4-yl)thiophene-2-carboxamide

• ChemBase ID: 684470
• Molecular Formular: C22H23N3OS
• Molecular Mass: 377.50252
• Monoisotopic Mass: 377.15618337
• SMILES: s1c(C2N(Cc3c(C)cccc3)CCC2)ccc1C(=O)Nc1ccncc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1ccccc1C)Nc1ccncc1
• InChI: InChI=1S/C22H23N3OS/c1-16-5-2-3-6-17(16)15-25-14-4-7-19(25)20-8-9-21(27-20)22(26)24-18-10-12-23-13-11-18/h2-3,5-6,8-13,19H,4,7,14-15H2,1H3,(H,23,24,26)
• InChIKey: IBGBEJNBYOCNGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2-methylphenyl)methyl]pyrrolidin-2-yl}-N-(pyridin-4-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[(2-methylphenyl)methyl]pyrrolidin-2-yl}-N-(pyridin-4-yl)thiophene-2-carboxamide
• Synonyms: 5-[1-(2-methylbenzyl)-2-pyrrolidinyl]-N-4-pyridinyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.255944
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4732146
• LogD (pH = 7.4): 3.533195
• Log P: 4.537635
• Molar Refractivity: 111.5163 cm^3
• Polarizability: 42.069916 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.4
• LOG S: -5.71
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5