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

• ChemBase ID: 388068
• Molecular Formular: C12H16N4S
• Molecular Mass: 248.34724
• Monoisotopic Mass: 248.10956753
• SMILES: c1(CN2C(c3nccs3)CCC2)c(n[nH]c1)C
• Canonical SMILES: Cc1n[nH]cc1CN1CCCC1c1nccs1
• InChI: InChI=1S/C12H16N4S/c1-9-10(7-14-15-9)8-16-5-2-3-11(16)12-13-4-6-17-12/h4,6-7,11H,2-3,5,8H2,1H3,(H,14,15)
• InChIKey: DUCNQFQAJDIYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.94159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14042203
• LogD (pH = 7.4): 1.2616739
• Log P: 1.4243828
• Molar Refractivity: 69.3139 cm^3
• Polarizability: 26.274923 Å^3
• Polar Surface Area: 44.81 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: 1.26
• LOG S: -1.84
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3