N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase ID: 500385
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1(c(n(nc1C)C)C)CN(C1CC1)Cc1cc2c(non2)cc1
• Canonical SMILES: Cc1nn(c(c1CN(C1CC1)Cc1ccc2c(c1)non2)C)C
• InChI: InChI=1S/C17H21N5O/c1-11-15(12(2)21(3)18-11)10-22(14-5-6-14)9-13-4-7-16-17(8-13)20-23-19-16/h4,7-8,14H,5-6,9-10H2,1-3H3
• InChIKey: KZUHYXVOXRNAII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• Synonyms: (2,1,3-benzoxadiazol-5-ylmethyl)cyclopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.095202066
• LogD (pH = 7.4): 1.6429563
• Log P: 2.2134945
• Molar Refractivity: 101.1459 cm^3
• Polarizability: 34.655525 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.27
• LOG S: -2.4
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5