1-(2-chlorophenyl)-3-(1-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea

• ChemBase ID: 661957
• Molecular Formular: C21H26ClN7O
• Molecular Mass: 427.93044
• Monoisotopic Mass: 427.18873617
• SMILES: c1(n(ncc1)C1CCN(Cc2c(n(nc2)C)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cnn(c1C)C)Nc1ccccc1Cl
• InChI: InChI=1S/C21H26ClN7O/c1-15-16(13-24-27(15)2)14-28-11-8-17(9-12-28)29-20(7-10-23-29)26-21(30)25-19-6-4-3-5-18(19)22/h3-7,10,13,17H,8-9,11-12,14H2,1-2H3,(H2,25,26,30)
• InChIKey: LPFOGSHAFBHYKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-3-(1-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC Traditional name: 1-(2-chlorophenyl)-3-(2-{1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)urea
• Synonyms: N-(2-chlorophenyl)-N'-(1-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 143.1311 cm^3
• Polarizability: 44.486164 Å^3
• Polar Surface Area: 80.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.834743
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0057934197
• LogD (pH = 7.4): 1.768205
• Log P: 2.6185515

供应商提供(Chembridge)

• Polar Surface Area: 80.01 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2
• Log P: 1.97
• LOG S: -6.14