1-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}urea

• ChemBase ID: 644914
• Molecular Formular: C20H23FN6O
• Molecular Mass: 382.4346232
• Monoisotopic Mass: 382.19173761
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1cccc(c1)F)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C20H23FN6O/c1-13-11-23-27(12-14-4-3-5-16(21)10-14)18(13)25-20(28)24-17(15-6-7-15)19-22-8-9-26(19)2/h3-5,8-11,15,17H,6-7,12H2,1-2H3,(H2,24,25,28)
• InChIKey: MFWKHHLLFUCMGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.808729
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3881469
• LogD (pH = 7.4): 2.879379
• Log P: 2.8942134
• Molar Refractivity: 115.9997 cm^3
• Polarizability: 38.93243 Å^3
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -4.0
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 6