(2-ethoxyethyl)({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 465816
• Molecular Formular: C12H21N3O
• Molecular Mass: 223.31464
• Monoisotopic Mass: 223.16846231
• SMILES: c1(c(nn(c1)CC=C)C)CNCCOCC
• Canonical SMILES: Cc1nn(cc1CNCCOCC)CC=C
• InChI: InChI=1S/C12H21N3O/c1-4-7-15-10-12(11(3)14-15)9-13-6-8-16-5-2/h4,10,13H,1,5-9H2,2-3H3
• InChIKey: BUVIWNLVVZDXFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethoxyethyl)({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: (2-ethoxyethyl)({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• Synonyms: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-ethoxyethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7066852
• LogD (pH = 7.4): -0.04981635
• Log P: 1.1319071
• Molar Refractivity: 77.7557 cm^3
• Polarizability: 25.602022 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.18
• LOG S: -0.83
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 8