1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea

• ChemBase ID: 609527
• Molecular Formular: C20H25N5OS
• Molecular Mass: 383.5104
• Monoisotopic Mass: 383.17798145
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)NCCCc2nc(cs2)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cn1nc(cc1C)C)NCCCc1scc(n1)C
• InChI: InChI=1S/C20H25N5OS/c1-14-11-16(3)25(24-14)12-17-6-8-18(9-7-17)23-20(26)21-10-4-5-19-22-15(2)13-27-19/h6-9,11,13H,4-5,10,12H2,1-3H3,(H2,21,23,26)
• InChIKey: HXRQGFLUEZZAOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.668013
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6947527
• LogD (pH = 7.4): 2.6977887
• Log P: 2.6978278
• Molar Refractivity: 120.9455 cm^3
• Polarizability: 40.844646 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 3.46
• LOG S: -4.95