3-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea

• ChemBase ID: 821431
• Molecular Formular: C20H24N4O2S
• Molecular Mass: 384.49516
• Monoisotopic Mass: 384.16199703
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)N(Cc1sccc1)Cc1occc1
• Canonical SMILES: O=C(N(Cc1cccs1)Cc1ccco1)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C20H24N4O2S/c1-14-11-21-24(15(2)16-7-8-16)19(14)22-20(25)23(12-17-5-3-9-26-17)13-18-6-4-10-27-18/h3-6,9-11,15-16H,7-8,12-13H2,1-2H3,(H,22,25)
• InChIKey: RIRMQNXVAUEFIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
• IUPAC Traditional name: 3-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)urea
• Synonyms: N'-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-N-(2-furylmethyl)-N-(2-thienylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.709556
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.97451
• LogD (pH = 7.4): 3.974561
• Log P: 3.9745617
• Molar Refractivity: 117.4558 cm^3
• Polarizability: 39.886864 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.6
• LOG S: -5.08
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7