5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(3-methylpyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 573688
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NCc1c(cncc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)NCc1ccncc1C
• InChI: InChI=1S/C19H18N4O4/c1-12-8-20-5-4-13(12)9-21-19(24)16-6-14(22-23-16)10-25-15-2-3-17-18(7-15)27-11-26-17/h2-8H,9-11H2,1H3,(H,21,24)(H,22,23)
• InChIKey: ZUGJFEGCRVOMJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(3-methylpyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(3-methylpyridin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-[(3-methyl-4-pyridinyl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.108663
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.592063
• LogD (pH = 7.4): 1.854392
• Log P: 1.8678551
• Molar Refractivity: 97.5656 cm^3
• Polarizability: 36.89759 Å^3
• Polar Surface Area: 98.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.07
• LOG S: -4.45
• Polar Surface Area: 98.36 Å^2
• Rotatable Bonds: 6