N-{1-[({[3-(1H-pyrazol-1-yl)phenyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 379560
• Molecular Formular: C23H20N6O4
• Molecular Mass: 444.4427
• Monoisotopic Mass: 444.15460315
• SMILES: n1(ncc(c1)NC(=O)c1cc2c(OCO2)cc1)CC(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H20N6O4/c30-22(24-11-16-3-1-4-19(9-16)29-8-2-7-25-29)14-28-13-18(12-26-28)27-23(31)17-5-6-20-21(10-17)33-15-32-20/h1-10,12-13H,11,14-15H2,(H,24,30)(H,27,31)
• InChIKey: ZISKMXFSEIBWNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[({[3-(1H-pyrazol-1-yl)phenyl]methyl}carbamoyl)methyl]-1H-pyrazol-4-yl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{1-[({[3-(pyrazol-1-yl)phenyl]methyl}carbamoyl)methyl]pyrazol-4-yl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[1-(2-oxo-2-{[3-(1H-pyrazol-1-yl)benzyl]amino}ethyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 8
• H Donor: 2
• Log P: 1.85
• LOG S: -5.02
• Polar Surface Area: 112.3 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.481284
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8211584
• LogD (pH = 7.4): 1.8212312
• Log P: 1.8212326
• Molar Refractivity: 132.0396 cm^3
• Polarizability: 45.635994 Å^3
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 7