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

• ChemBase ID: 775653
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: N1(C(=O)c2c(c3ncn[nH]3)cccc2)C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)c1ccccc1c1ncn[nH]1
• InChI: InChI=1S/C19H19N5O2S/c1-20-18(25)16-9-8-15(27-16)14-7-4-10-24(14)19(26)13-6-3-2-5-12(13)17-21-11-22-23-17/h2-3,5-6,8-9,11,14H,4,7,10H2,1H3,(H,20,25)(H,21,22,23)
• InChIKey: NCTIIMCPHWMOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.120499
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2222621
• LogD (pH = 7.4): 2.1496964
• Log P: 2.2233477
• Molar Refractivity: 115.3658 cm^3
• Polarizability: 38.963856 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -3.46
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4