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

• ChemBase ID: 379499
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: n1[nH]cc(c1)CCCC(=O)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NCCc1ccc2c(c1)OCO2)CCCc1c[nH]nc1
• InChI: InChI=1S/C16H19N3O3/c20-16(3-1-2-13-9-18-19-10-13)17-7-6-12-4-5-14-15(8-12)22-11-21-14/h4-5,8-10H,1-3,6-7,11H2,(H,17,20)(H,18,19)
• InChIKey: TXEURPQFZLAPCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.261555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8572729
• LogD (pH = 7.4): 1.8574148
• Log P: 1.8574166
• Molar Refractivity: 82.1084 cm^3
• Polarizability: 31.466776 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -2.86
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 7