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

• ChemBase ID: 845524
• Molecular Formular: C21H26N6O2S
• Molecular Mass: 426.53514
• Monoisotopic Mass: 426.1837951
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)C
• InChI: InChI=1S/C21H26N6O2S/c1-15-22-13-17(30-15)14-26-11-8-16(9-12-26)27-20(7-10-23-27)25-21(28)24-18-5-3-4-6-19(18)29-2/h3-7,10,13,16H,8-9,11-12,14H2,1-2H3,(H2,24,25,28)
• InChIKey: KZGLKVTWPSMMKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.722061
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.32443476
• LogD (pH = 7.4): 1.4396338
• Log P: 2.143711
• Molar Refractivity: 130.1696 cm^3
• Polarizability: 44.336506 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: 2.23
• LOG S: -5.39
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5