3-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1-methyl-1-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}urea

• ChemBase ID: 460464
• Molecular Formular: C18H24N6OS
• Molecular Mass: 372.48776
• Monoisotopic Mass: 372.17323042
• SMILES: c1(c(n(nc1C)C(C)C)C)NC(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: CN(C(=O)Nc1c(C)nn(c1C)C(C)C)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C18H24N6OS/c1-11(2)24-13(4)17(12(3)22-24)19-18(25)23(5)10-14-9-15(21-20-14)16-7-6-8-26-16/h6-9,11H,10H2,1-5H3,(H,19,25)(H,20,21)
• InChIKey: HCLWMCFXPJAVFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1-methyl-1-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}urea
• IUPAC Traditional name: 3-(1-isopropyl-3,5-dimethylpyrazol-4-yl)-1-methyl-1-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}urea
• Synonyms: N'-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.280683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6151476
• LogD (pH = 7.4): 2.6157565
• Log P: 2.6158192
• Molar Refractivity: 117.0347 cm^3
• Polarizability: 39.98164 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.75
• LOG S: -4.26
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5