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

• ChemBase ID: 752271
• Molecular Formular: C19H26N6O3
• Molecular Mass: 386.44814
• Monoisotopic Mass: 386.20663872
• SMILES: c1(n(ncc1)C1CCN(C(=O)CNC)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: CNCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C19H26N6O3/c1-20-13-18(26)24-11-8-14(9-12-24)25-17(7-10-21-25)23-19(27)22-15-5-3-4-6-16(15)28-2/h3-7,10,14,20H,8-9,11-13H2,1-2H3,(H2,22,23,27)
• InChIKey: MNXIQHOCCQGBFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-3-(1-{1-[2-(methylamino)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC Traditional name: 1-(2-methoxyphenyl)-3-(2-{1-[2-(methylamino)acetyl]piperidin-4-yl}pyrazol-3-yl)urea
• Synonyms: N-(2-methoxyphenyl)-N'-{1-[1-(N-methylglycyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.726569
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7355947
• LogD (pH = 7.4): -1.1841664
• Log P: 0.14159112
• Molar Refractivity: 118.5293 cm^3
• Polarizability: 40.184967 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.04
• LOG S: -2.91
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 6