1-(2-methylphenyl)-3-(1-{1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea

• ChemBase ID: 672260
• Molecular Formular: C21H25N7O2
• Molecular Mass: 407.4689
• Monoisotopic Mass: 407.20697308
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cn2nccc2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)Cn1cccn1)Nc1ccccc1C
• InChI: InChI=1S/C21H25N7O2/c1-16-5-2-3-6-18(16)24-21(30)25-19-7-11-23-28(19)17-8-13-26(14-9-17)20(29)15-27-12-4-10-22-27/h2-7,10-12,17H,8-9,13-15H2,1H3,(H2,24,25,30)
• InChIKey: JNPRKLSUNBLUAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-3-(1-{1-[2-(1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC Traditional name: 1-(2-methylphenyl)-3-(2-{1-[2-(pyrazol-1-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)urea
• Synonyms: N-(2-methylphenyl)-N'-{1-[1-(1H-pyrazol-1-ylacetyl)-4-piperidinyl]-1H-pyrazol-5-yl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.707451
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5051904
• LogD (pH = 7.4): 1.5053405
• Log P: 1.505363
• Molar Refractivity: 137.3753 cm^3
• Polarizability: 42.457935 Å^3
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.93
• LOG S: -5.85
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 5