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

• ChemBase ID: 375018
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C19H22N6O/c1-13-20-9-10-25(13)17-6-4-3-5-15(17)12-21-19(26)22-18-11-16(14-7-8-14)23-24(18)2/h3-6,9-11,14H,7-8,12H2,1-2H3,(H2,21,22,26)
• InChIKey: YBWDKDXLYPAKMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.321593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1881777
• LogD (pH = 7.4): 2.006505
• Log P: 2.1401064
• Molar Refractivity: 121.6435 cm^3
• Polarizability: 38.070374 Å^3
• Polar Surface Area: 76.77 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: 2.57
• LOG S: -3.95
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 5