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

• ChemBase ID: 773759
• Molecular Formular: C18H18N4OS
• Molecular Mass: 338.42672
• Monoisotopic Mass: 338.12013222
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)C(c2nccs2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H18N4OS/c23-18(22-10-2-6-16(22)17-19-8-11-24-17)15-5-1-4-14(12-15)13-21-9-3-7-20-21/h1,3-5,7-9,11-12,16H,2,6,10,13H2
• InChIKey: BNLLMRANJIJGEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 35.338566 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4974692
• LogD (pH = 7.4): 2.4977539
• Log P: 2.4977574
• Molar Refractivity: 104.8801 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 0.89
• LOG S: -2.43