1-[(5-methylthiophen-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 375164
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)Cc1sc(cc1)C
• Canonical SMILES: O=C(C1CCCN1Cc1ccc(s1)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H22N4OS/c1-15-8-9-18(26-15)14-23-11-3-7-19(23)20(25)22-16-5-2-6-17(13-16)24-12-4-10-21-24/h2,4-6,8-10,12-13,19H,3,7,11,14H2,1H3,(H,22,25)
• InChIKey: HXUMZCVBRPVGPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methylthiophen-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[(5-methylthiophen-2-yl)methyl]-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(5-methyl-2-thienyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.16774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6630732
• LogD (pH = 7.4): 3.4220066
• Log P: 4.0892425
• Molar Refractivity: 106.5568 cm^3
• Polarizability: 40.452457 Å^3
• Polar Surface Area: 50.16 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: 4.14
• LOG S: -4.77
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5