4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]benzamide

• ChemBase ID: 619313
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCCc2c(ncs2)C)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)NCCCc1scnc1C)C
• InChI: InChI=1S/C20H24N4OS/c1-14-11-15(2)24(23-14)12-17-6-8-18(9-7-17)20(25)21-10-4-5-19-16(3)22-13-26-19/h6-9,11,13H,4-5,10,12H2,1-3H3,(H,21,25)
• InChIKey: BUAOXYKCBXOQRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.061319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9080276
• LogD (pH = 7.4): 2.911093
• Log P: 2.911132
• Molar Refractivity: 116.9969 cm^3
• Polarizability: 39.498505 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -4.15
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7