[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]({[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase ID: 541052
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: n1c(noc1CN(Cc1c(c2c(ccc(c2)C)C)n[nH]c1)C)C1CC1
• Canonical SMILES: CN(Cc1c[nH]nc1c1cc(C)ccc1C)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C19H23N5O/c1-12-4-5-13(2)16(8-12)18-15(9-20-22-18)10-24(3)11-17-21-19(23-25-17)14-6-7-14/h4-5,8-9,14H,6-7,10-11H2,1-3H3,(H,20,22)
• InChIKey: ISMJYXPWVHTROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]({[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC Traditional name: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]({[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• Synonyms: 1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.486615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2141528
• LogD (pH = 7.4): 4.1512003
• Log P: 4.1958623
• Molar Refractivity: 99.714 cm^3
• Polarizability: 38.078194 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.75
• LOG S: -3.0
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6