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

• ChemBase ID: 386558
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(n(ncc1)C1CCN(C(=O)CNC)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: CNCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C19H26N6O2/c1-14-5-3-4-6-16(14)22-19(27)23-17-7-10-21-25(17)15-8-11-24(12-9-15)18(26)13-20-2/h3-7,10,15,20H,8-9,11-13H2,1-2H3,(H2,22,23,27)
• InChIKey: GZIDFDJQCUMACY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.708006
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0645795
• LogD (pH = 7.4): -0.5130679
• Log P: 0.9113786
• Molar Refractivity: 117.1073 cm^3
• Polarizability: 39.41073 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.44
• LOG S: -3.13
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 5