4-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-2-(thiophen-2-yl)-1,3-thiazole

• ChemBase ID: 598931
• Molecular Formular: C16H16N4OS2
• Molecular Mass: 344.45444
• Monoisotopic Mass: 344.07655315
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1C(Cn2nccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1Cn1cccn1)c1csc(n1)c1cccs1
• InChI: InChI=1S/C16H16N4OS2/c21-16(13-11-23-15(18-13)14-5-2-9-22-14)20-8-1-4-12(20)10-19-7-3-6-17-19/h2-3,5-7,9,11-12H,1,4,8,10H2
• InChIKey: JSQWOVPCZQDWPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-2-(thiophen-2-yl)-1,3-thiazole
• IUPAC Traditional name: 4-[2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-2-(thiophen-2-yl)-1,3-thiazole
• Synonyms: 4-{[2-(1H-pyrazol-1-ylmethyl)-1-pyrrolidinyl]carbonyl}-2-(2-thienyl)-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.812813
• LogD (pH = 7.4): 2.8129435
• Log P: 2.8129451
• Molar Refractivity: 111.9613 cm^3
• Polarizability: 34.819355 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.34
• LOG S: -2.86
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4