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

• ChemBase ID: 669489
• Molecular Formular: C21H27N5O4
• Molecular Mass: 413.47018
• Monoisotopic Mass: 413.20630437
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2OCCC2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C21H27N5O4/c1-29-17-6-3-2-5-16(17)23-21(28)24-19-8-11-22-26(19)15-9-12-25(13-10-15)20(27)18-7-4-14-30-18/h2-3,5-6,8,11,15,18H,4,7,9-10,12-14H2,1H3,(H2,23,24,28)
• InChIKey: PBXNCXHQRGJMKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721219
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1754051
• LogD (pH = 7.4): 1.17527
• Log P: 1.1754676
• Molar Refractivity: 124.1347 cm^3
• Polarizability: 42.326725 Å^3
• Polar Surface Area: 97.72 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: 1.12
• LOG S: -4.56
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 4