1-cyclopropyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 866189
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(n(ncc1)C(c1ccccc1)C)NC(=O)N(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)Nc1ccnn1C(c1ccccc1)C
• InChI: InChI=1S/C20H24N6O/c1-15(17-6-4-3-5-7-17)26-19(10-11-21-26)23-20(27)25(18-8-9-18)14-16-12-22-24(2)13-16/h3-7,10-13,15,18H,8-9,14H2,1-2H3,(H,23,27)
• InChIKey: UNVRUSIJJOTFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6007228
• LogD (pH = 7.4): 2.6008573
• Log P: 2.6008596
• Molar Refractivity: 127.3064 cm^3
• Polarizability: 39.306946 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -3.25
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6