1-(2-methoxyphenyl)-3-{1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase ID: 818339
• Molecular Formular: C20H24N6O2S
• Molecular Mass: 412.50856
• Monoisotopic Mass: 412.16814504
• SMILES: c1(n(ncc1)C1CCN(Cc2nccs2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C20H24N6O2S/c1-28-17-5-3-2-4-16(17)23-20(27)24-18-6-9-22-26(18)15-7-11-25(12-8-15)14-19-21-10-13-29-19/h2-6,9-10,13,15H,7-8,11-12,14H2,1H3,(H2,23,24,27)
• InChIKey: QJXRQUHAKFJPMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-3-{1-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC Traditional name: 1-(2-methoxyphenyl)-3-{2-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl}urea
• Synonyms: N-(2-methoxyphenyl)-N'-{1-[1-(1,3-thiazol-2-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721307
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4278406
• LogD (pH = 7.4): 1.8083358
• Log P: 1.9613734
• Molar Refractivity: 125.2718 cm^3
• Polarizability: 42.581493 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.73
• LOG S: -4.83
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5