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

• ChemBase ID: 499465
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)NCc1c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)Nc1cc(nn1C(C)C)C
• InChI: InChI=1S/C19H24N6O2/c1-12(2)25-17(9-13(3)24-25)22-19(26)20-10-15-11-21-23-18(15)14-5-7-16(27-4)8-6-14/h5-9,11-12H,10H2,1-4H3,(H,21,23)(H2,20,22,26)
• InChIKey: IWWDAIKUPINIIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 3-(2-isopropyl-5-methylpyrazol-3-yl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}urea
• Synonyms: N-(1-isopropyl-3-methyl-1H-pyrazol-5-yl)-N'-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.263101
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4264116
• LogD (pH = 7.4): 2.427044
• Log P: 2.4270525
• Molar Refractivity: 115.9374 cm^3
• Polarizability: 40.218567 Å^3
• Polar Surface Area: 96.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.67
• LOG S: -4.17
• Polar Surface Area: 96.86 Å^2
• Rotatable Bonds: 6