3-{1-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea

• ChemBase ID: 334624
• Molecular Formular: C24H27N5O3
• Molecular Mass: 433.50288
• Monoisotopic Mass: 433.21138975
• SMILES: c1(n(ncc1)C1CCN(Cc2c3OCOc3ccc2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)Nc1ccnn1C1CCN(CC1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C24H27N5O3/c1-17-5-2-3-7-20(17)26-24(30)27-22-9-12-25-29(22)19-10-13-28(14-11-19)15-18-6-4-8-21-23(18)32-16-31-21/h2-9,12,19H,10-11,13-16H2,1H3,(H2,26,27,30)
• InChIKey: SELBNHKMIZURNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.707515
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1812673
• LogD (pH = 7.4): 2.9261446
• Log P: 3.5237403
• Molar Refractivity: 135.0813 cm^3
• Polarizability: 46.48545 Å^3
• Polar Surface Area: 80.65 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: 2.95
• LOG S: -5.74
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 5