N-(2H-1,3-benzodioxol-5-ylmethyl)-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide

• ChemBase ID: 516772
• Molecular Formular: C27H24N4O4
• Molecular Mass: 468.50386
• Monoisotopic Mass: 468.17975527
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)NCc2cc3c(OCO3)cc2)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)C)Nc1cnn(c1)c1cccc(c1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H24N4O4/c1-18-4-2-5-19(10-18)12-26(32)30-22-15-29-31(16-22)23-7-3-6-21(13-23)27(33)28-14-20-8-9-24-25(11-20)35-17-34-24/h2-11,13,15-16H,12,14,17H2,1H3,(H,28,33)(H,30,32)
• InChIKey: WNPOCRNCHLABEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}benzamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.664936
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.06655
• LogD (pH = 7.4): 4.0665364
• Log P: 4.066559
• Molar Refractivity: 133.4004 cm^3
• Polarizability: 50.37155 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.16
• LOG S: -7.25
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 7