3-(oxolan-2-ylmethyl)-1-[3-(1H-pyrazol-1-yl)phenyl]-3-(thiophen-3-ylmethyl)urea

• ChemBase ID: 502841
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: C(=O)(N(Cc1cscc1)CC1OCCC1)Nc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H22N4O2S/c25-20(22-17-4-1-5-18(12-17)24-9-3-8-21-24)23(13-16-7-11-27-15-16)14-19-6-2-10-26-19/h1,3-5,7-9,11-12,15,19H,2,6,10,13-14H2,(H,22,25)
• InChIKey: VYTSGVNWEIXPJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-2-ylmethyl)-1-[3-(1H-pyrazol-1-yl)phenyl]-3-(thiophen-3-ylmethyl)urea
• IUPAC Traditional name: 3-(oxolan-2-ylmethyl)-1-[3-(pyrazol-1-yl)phenyl]-3-(thiophen-3-ylmethyl)urea
• Synonyms: N'-[3-(1H-pyrazol-1-yl)phenyl]-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.134265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3340282
• LogD (pH = 7.4): 3.3340838
• Log P: 3.3340855
• Molar Refractivity: 107.7259 cm^3
• Polarizability: 40.83524 Å^3
• Polar Surface Area: 59.39 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: 2.37
• LOG S: -4.01
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6