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

• ChemBase ID: 566144
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: c1(c(c(nn1C)C)c1c(OC)cccc1)NC(=O)NCCCn1c(ncc1)C
• Canonical SMILES: COc1ccccc1c1c(C)nn(c1NC(=O)NCCCn1ccnc1C)C
• InChI: InChI=1S/C20H26N6O2/c1-14-18(16-8-5-6-9-17(16)28-4)19(25(3)24-14)23-20(27)22-10-7-12-26-13-11-21-15(26)2/h5-6,8-9,11,13H,7,10,12H2,1-4H3,(H2,22,23,27)
• InChIKey: PJFXGMLBAGAXQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.013734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3159552
• LogD (pH = 7.4): 1.0841352
• Log P: 1.3291135
• Molar Refractivity: 120.0886 cm^3
• Polarizability: 42.002018 Å^3
• Polar Surface Area: 86.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.99
• LOG S: -3.69
• Polar Surface Area: 86.0 Å^2
• Rotatable Bonds: 7