3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-(3-hydroxypropyl)-1-(thiophen-2-ylmethyl)urea

• ChemBase ID: 736820
• Molecular Formular: C17H26N4O2S
• Molecular Mass: 350.47894
• Monoisotopic Mass: 350.17764709
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)N(Cc1sccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)Nc1cc(nn1C)C(C)(C)C)Cc1cccs1
• InChI: InChI=1S/C17H26N4O2S/c1-17(2,3)14-11-15(20(4)19-14)18-16(23)21(8-6-9-22)12-13-7-5-10-24-13/h5,7,10-11,22H,6,8-9,12H2,1-4H3,(H,18,23)
• InChIKey: GIBJPYPKIFJMPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-(3-hydroxypropyl)-1-(thiophen-2-ylmethyl)urea
• IUPAC Traditional name: 3-(5-tert-butyl-2-methylpyrazol-3-yl)-1-(3-hydroxypropyl)-1-(thiophen-2-ylmethyl)urea
• Synonyms: N'-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-N-(3-hydroxypropyl)-N-(2-thienylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.21576
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7797534
• LogD (pH = 7.4): 2.7800286
• Log P: 2.7800326
• Molar Refractivity: 108.5019 cm^3
• Polarizability: 36.618587 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.31
• LOG S: -3.73
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 7