(2,1,3-benzoxadiazol-4-ylmethyl)[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]methylamine

• ChemBase ID: 753814
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c12c(CN(CCCc3c([nH]nc3C)C)C)cccc1non2
• Canonical SMILES: CN(Cc1cccc2c1non2)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H21N5O/c1-11-14(12(2)18-17-11)7-5-9-21(3)10-13-6-4-8-15-16(13)20-22-19-15/h4,6,8H,5,7,9-10H2,1-3H3,(H,17,18)
• InChIKey: AILVJYFGACEPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,1,3-benzoxadiazol-4-ylmethyl)[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]methylamine
• IUPAC Traditional name: (2,1,3-benzoxadiazol-4-ylmethyl)[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]methylamine
• Synonyms: (2,1,3-benzoxadiazol-4-ylmethyl)[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.410479
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.989968
• LogD (pH = 7.4): 0.40211818
• Log P: 2.3574836
• Molar Refractivity: 88.0747 cm^3
• Polarizability: 33.55073 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: 3.14
• LOG S: -3.06
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6