N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 383776
• Molecular Formular: C18H15N3O3
• Molecular Mass: 321.33
• Monoisotopic Mass: 321.11134136
• SMILES: n1(nccc1)c1cc(C(=O)NCc2cc3c(OCO3)cc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H15N3O3/c22-18(14-3-1-4-15(10-14)21-8-2-7-20-21)19-11-13-5-6-16-17(9-13)24-12-23-16/h1-10H,11-12H2,(H,19,22)
• InChIKey: HEPJTLHMSGLFIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(pyrazol-1-yl)benzamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.147914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.48103
• LogD (pH = 7.4): 2.4810865
• Log P: 2.4810872
• Molar Refractivity: 88.7743 cm^3
• Polarizability: 34.133636 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -3.86
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4