3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea

• ChemBase ID: 661635
• Molecular Formular: C17H25N5O2S
• Molecular Mass: 363.4777
• Monoisotopic Mass: 363.17289607
• SMILES: c1(NC(=O)N(Cc2nccs2)CCOC)n(ncc1C)C1CCCC1
• Canonical SMILES: COCCN(C(=O)Nc1c(C)cnn1C1CCCC1)Cc1nccs1
• InChI: InChI=1S/C17H25N5O2S/c1-13-11-19-22(14-5-3-4-6-14)16(13)20-17(23)21(8-9-24-2)12-15-18-7-10-25-15/h7,10-11,14H,3-6,8-9,12H2,1-2H3,(H,20,23)
• InChIKey: LWGOTDNDSRIMTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea
• IUPAC Traditional name: 3-(2-cyclopentyl-4-methylpyrazol-3-yl)-1-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea
• Synonyms: N'-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.724382
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1192489
• LogD (pH = 7.4): 2.1194906
• Log P: 2.119494
• Molar Refractivity: 109.1937 cm^3
• Polarizability: 36.963417 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -4.32
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7