3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-(furan-2-ylmethyl)-1-(1-hydroxybutan-2-yl)urea

• ChemBase ID: 424177
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: c1(NC(=O)N(Cc2occc2)C(CO)CC)n(ncc1C)C1CCCC1
• Canonical SMILES: CCC(N(C(=O)Nc1c(C)cnn1C1CCCC1)Cc1ccco1)CO
• InChI: InChI=1S/C19H28N4O3/c1-3-15(13-24)22(12-17-9-6-10-26-17)19(25)21-18-14(2)11-20-23(18)16-7-4-5-8-16/h6,9-11,15-16,24H,3-5,7-8,12-13H2,1-2H3,(H,21,25)
• InChIKey: LWGUSVQLEUCBAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-(furan-2-ylmethyl)-1-(1-hydroxybutan-2-yl)urea
• IUPAC Traditional name: 3-(2-cyclopentyl-4-methylpyrazol-3-yl)-1-(furan-2-ylmethyl)-1-(1-hydroxybutan-2-yl)urea
• Synonyms: N'-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.691458
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7437005
• LogD (pH = 7.4): 2.7437515
• Log P: 2.7437522
• Molar Refractivity: 111.2408 cm^3
• Polarizability: 37.790462 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -4.27
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 7