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

• ChemBase ID: 500183
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCCc2nc(cs2)C)cc1
• Canonical SMILES: Cc1csc(n1)CCCNC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C19H22N4OS/c1-13-11-15(3)23(22-13)17-8-6-16(7-9-17)19(24)20-10-4-5-18-21-14(2)12-25-18/h6-9,11-12H,4-5,10H2,1-3H3,(H,20,24)
• InChIKey: KIBMYONULOZXNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.412586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5761664
• LogD (pH = 7.4): 2.577768
• Log P: 2.5777886
• Molar Refractivity: 101.3299 cm^3
• Polarizability: 38.410393 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.55
• LOG S: -4.82
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6