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

• ChemBase ID: 410238
• Molecular Formular: C20H22N6O3S
• Molecular Mass: 426.49208
• Monoisotopic Mass: 426.14740959
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ncsc2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cscn1
• InChI: InChI=1S/C20H22N6O3S/c1-29-17-5-3-2-4-15(17)23-20(28)24-18-6-9-22-26(18)14-7-10-25(11-8-14)19(27)16-12-30-13-21-16/h2-6,9,12-14H,7-8,10-11H2,1H3,(H2,23,24,28)
• InChIKey: CDDZVZGXEYJPMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721219
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.63059
• LogD (pH = 7.4): 1.6304553
• Log P: 1.630653
• Molar Refractivity: 125.9019 cm^3
• Polarizability: 42.19991 Å^3
• Polar Surface Area: 101.38 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: 0.75
• LOG S: -5.87
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 4