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

• ChemBase ID: 430929
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: n1c(noc1CCNC(=O)c1cc(Cn2nccc2)ccc1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c27-21(18-9-4-6-16(14-18)15-26-13-5-11-23-26)22-12-10-19-24-20(25-28-19)17-7-2-1-3-8-17/h1-9,11,13-14H,10,12,15H2,(H,22,27)
• InChIKey: KNAVZSAQIQQIRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.919691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.313687
• LogD (pH = 7.4): 3.313809
• Log P: 3.3138106
• Molar Refractivity: 128.2153 cm^3
• Polarizability: 39.983986 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.79
• LOG S: -4.3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 7