[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase ID: 763904
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: n1c(onc1Cc1ccccc1)CN(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1onc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C18H23N5O/c1-3-7-15-11-16(21-20-15)12-23(2)13-18-19-17(22-24-18)10-14-8-5-4-6-9-14/h4-6,8-9,11H,3,7,10,12-13H2,1-2H3,(H,20,21)
• InChIKey: KGHINSLGOSCLOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC Traditional name: [(3-benzyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
• Synonyms: 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405349
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.352681
• LogD (pH = 7.4): 3.4704566
• Log P: 3.4721851
• Molar Refractivity: 95.9426 cm^3
• Polarizability: 35.683174 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.36
• LOG S: -3.53
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6