2-{1-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propyl]pyrrolidin-2-yl}-1,3-thiazole

• ChemBase ID: 649375
• Molecular Formular: C15H22N4S
• Molecular Mass: 290.42698
• Monoisotopic Mass: 290.15651772
• SMILES: n1[nH]c(c(c1C)C)CCCN1C(c2nccs2)CCC1
• Canonical SMILES: Cc1n[nH]c(c1C)CCCN1CCCC1c1nccs1
• InChI: InChI=1S/C15H22N4S/c1-11-12(2)17-18-13(11)5-3-8-19-9-4-6-14(19)15-16-7-10-20-15/h7,10,14H,3-6,8-9H2,1-2H3,(H,17,18)
• InChIKey: FZLAUUIEPQQJEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propyl]pyrrolidin-2-yl}-1,3-thiazole
• IUPAC Traditional name: 2-{1-[3-(4,5-dimethyl-2H-pyrazol-3-yl)propyl]pyrrolidin-2-yl}-1,3-thiazole
• Synonyms: 2-{1-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propyl]-2-pyrrolidinyl}-1,3-thiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.4582
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.034990944
• LogD (pH = 7.4): 1.7310264
• Log P: 2.4351277
• Molar Refractivity: 83.7426 cm^3
• Polarizability: 31.640055 Å^3
• Polar Surface Area: 44.81 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: 2.2
• LOG S: -3.67
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5