3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase ID: 689863
• Molecular Formular: C15H22N6O2
• Molecular Mass: 318.37418
• Monoisotopic Mass: 318.18042397
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NCc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CNC(=O)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C15H22N6O2/c1-20-14(7-13(19-20)11-3-4-11)18-15(22)17-9-12-8-16-10-21(12)5-6-23-2/h7-8,10-11H,3-6,9H2,1-2H3,(H2,17,18,22)
• InChIKey: RCMNZAMDPUQBTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.316523
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.240139
• LogD (pH = 7.4): 0.20067511
• Log P: 0.23210895
• Molar Refractivity: 98.0269 cm^3
• Polarizability: 32.23251 Å^3
• Polar Surface Area: 86.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.07
• LOG S: -2.77
• Polar Surface Area: 86.0 Å^2
• Rotatable Bonds: 7