N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}cyclopropanamine

• ChemBase ID: 350791
• Molecular Formular: C15H22N4O
• Molecular Mass: 274.36138
• Monoisotopic Mass: 274.17936134
• SMILES: n1c(occ1CN(C1CC1)Cc1cn(nc1)C)C(C)C
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C15H22N4O/c1-11(2)15-17-13(10-20-15)9-19(14-4-5-14)8-12-6-16-18(3)7-12/h6-7,10-11,14H,4-5,8-9H2,1-3H3
• InChIKey: VLQUOPJPVJHFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}cyclopropanamine
• IUPAC Traditional name: N-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• Synonyms: N-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2075427
• LogD (pH = 7.4): 1.9001514
• Log P: 1.9224905
• Molar Refractivity: 89.1572 cm^3
• Polarizability: 29.917807 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.99
• LOG S: -1.04
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6