2-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]-1,3-thiazole

• ChemBase ID: 676325
• Molecular Formular: C14H16N4OS
• Molecular Mass: 288.36804
• Monoisotopic Mass: 288.10448215
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C14H16N4OS/c19-14(11-8-10(16-17-11)9-3-4-9)18-6-1-2-12(18)13-15-5-7-20-13/h5,7-9,12H,1-4,6H2,(H,16,17)
• InChIKey: IHTQTKLCJOZALZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)pyrrolidin-2-yl]-1,3-thiazole
• IUPAC Traditional name: 2-[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-1,3-thiazole
• Synonyms: 2-{1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-2-yl}-1,3-thiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.676264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4804946
• LogD (pH = 7.4): 1.478536
• Log P: 1.4807758
• Molar Refractivity: 76.9197 cm^3
• Polarizability: 28.753744 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.44
• LOG S: -2.54
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3