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

• ChemBase ID: 768240
• Molecular Formular: C21H23N5O3S
• Molecular Mass: 425.50402
• Monoisotopic Mass: 425.15216062
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cscc2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccsc1
• InChI: InChI=1S/C21H23N5O3S/c1-29-18-5-3-2-4-17(18)23-21(28)24-19-6-10-22-26(19)16-7-11-25(12-8-16)20(27)15-9-13-30-14-15/h2-6,9-10,13-14,16H,7-8,11-12H2,1H3,(H2,23,24,28)
• InChIKey: BLVFOGYKOGAIDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3663893
• LogD (pH = 7.4): 2.366254
• Log P: 2.3664517
• Molar Refractivity: 128.1713 cm^3
• Polarizability: 43.038048 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.8
• LOG S: -6.52
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4