N-(1,4-dimethyl-1H-pyrazol-5-yl)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase ID: 527752
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: c1(NC(=O)c2ccc(CN3C(c4nccs4)CCC3)cc2)c(cnn1C)C
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1c1nccs1)Nc1c(C)cnn1C
• InChI: InChI=1S/C20H23N5OS/c1-14-12-22-24(2)18(14)23-19(26)16-7-5-15(6-8-16)13-25-10-3-4-17(25)20-21-9-11-27-20/h5-9,11-12,17H,3-4,10,13H2,1-2H3,(H,23,26)
• InChIKey: NLHXFBZWBOMBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dimethyl-1H-pyrazol-5-yl)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(2,4-dimethylpyrazol-3-yl)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}benzamide
• Synonyms: N-(1,4-dimethyl-1H-pyrazol-5-yl)-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.256886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3687918
• LogD (pH = 7.4): 2.882146
• Log P: 3.111286
• Molar Refractivity: 119.7664 cm^3
• Polarizability: 40.64689 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -3.34
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5