N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 638146
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: n1c(cc[nH]1)c1ccc(C(=O)NCCc2cc3c(OCO3)cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N3O3/c23-19(15-4-2-14(3-5-15)16-8-10-21-22-16)20-9-7-13-1-6-17-18(11-13)25-12-24-17/h1-6,8,10-11H,7,9,12H2,(H,20,23)(H,21,22)
• InChIKey: YKHQRJIJOWDKLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.63
• LOG S: -3.89
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 93.6192 cm^3
• Polarizability: 36.652752 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.38052
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0210404
• LogD (pH = 7.4): 3.0211878
• Log P: 3.0211897