1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-[1-(propan-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 699023
• Molecular Formular: C15H22N4O2S
• Molecular Mass: 322.42578
• Monoisotopic Mass: 322.14634696
• SMILES: c1(n(ncc1)C(C)C)NC(=O)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)Nc1ccnn1C(C)C
• InChI: InChI=1S/C15H22N4O2S/c1-11(2)19-14(5-6-17-19)18-15(21)16-9-12(10-20)8-13-4-3-7-22-13/h3-7,11-12,20H,8-10H2,1-2H3,(H2,16,18,21)
• InChIKey: WKTFGAKXOWWQCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-[1-(propan-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-(2-isopropylpyrazol-3-yl)urea
• Synonyms: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-N'-(1-isopropyl-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.313806
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.731993
• LogD (pH = 7.4): 1.7320547
• Log P: 1.732056
• Molar Refractivity: 99.1325 cm^3
• Polarizability: 33.029808 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.22
• LOG S: -3.45
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7