3-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-1-[1-(4-methyl-1H-imidazol-2-yl)propyl]urea

• ChemBase ID: 573459
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)OC)NC(=O)NC(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)Nc1cc(nn1c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H24N6O2/c1-5-16(18-20-11-13(3)21-18)22-19(26)23-17-10-12(2)24-25(17)14-6-8-15(27-4)9-7-14/h6-11,16H,5H2,1-4H3,(H,20,21)(H2,22,23,26)
• InChIKey: AXVAABQZTALRKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.92788
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5717951
• LogD (pH = 7.4): 2.1353562
• Log P: 2.1517215
• Molar Refractivity: 103.6679 cm^3
• Polarizability: 39.557438 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: 2.95
• LOG S: -4.41
• Polar Surface Area: 96.86 Å^2
• Rotatable Bonds: 6