1-(2-cyclopropylphenyl)-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea

• ChemBase ID: 534807
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1[nH]c(cc1CNC(=O)Nc1c(C2CC2)cccc1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)Nc1ccccc1C1CC1
• InChI: InChI=1S/C16H20N4O2/c1-22-10-13-8-12(19-20-13)9-17-16(21)18-15-5-3-2-4-14(15)11-6-7-11/h2-5,8,11H,6-7,9-10H2,1H3,(H,19,20)(H2,17,18,21)
• InChIKey: LRCAXNYPUPXFBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyclopropylphenyl)-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea
• IUPAC Traditional name: 1-(2-cyclopropylphenyl)-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea
• Synonyms: N-(2-cyclopropylphenyl)-N'-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771371
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7882384
• LogD (pH = 7.4): 1.7882583
• Log P: 1.7882768
• Molar Refractivity: 86.1054 cm^3
• Polarizability: 31.841305 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.77
• LOG S: -2.9
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 6