1-(2-methoxyphenyl)-3-[1-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 727553
• Molecular Formular: C23H31N7O2
• Molecular Mass: 437.53794
• Monoisotopic Mass: 437.25392327
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)C(C)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C23H31N7O2/c1-17(2)29-16-18(14-25-29)15-28-12-9-19(10-13-28)30-22(8-11-24-30)27-23(31)26-20-6-4-5-7-21(20)32-3/h4-8,11,14,16-17,19H,9-10,12-13,15H2,1-3H3,(H2,26,27,31)
• InChIKey: JVYJHTYGNYPTIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-3-[1-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 3-(2-{1-[(1-isopropylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-1-(2-methoxyphenyl)urea
• Synonyms: N-(1-{1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-N'-(2-methoxyphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721804
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.10776433
• LogD (pH = 7.4): 1.8485551
• Log P: 2.4306571
• Molar Refractivity: 148.8072 cm^3
• Polarizability: 47.031303 Å^3
• Polar Surface Area: 89.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.34
• LOG S: -5.88
• Polar Surface Area: 89.24 Å^2
• Rotatable Bonds: 5