methyl({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})[1-(pyridin-2-yl)ethyl]amine

• ChemBase ID: 665135
• Molecular Formular: C15H22N4
• Molecular Mass: 258.36198
• Monoisotopic Mass: 258.18444672
• SMILES: n1(ncc(c1)CN(C(c1ncccc1)C)C)C(C)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C15H22N4/c1-12(2)19-11-14(9-17-19)10-18(4)13(3)15-7-5-6-8-16-15/h5-9,11-13H,10H2,1-4H3
• InChIKey: YFGPJHUCHWLJLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl})[1-(pyridin-2-yl)ethyl]amine
• IUPAC Traditional name: [(1-isopropylpyrazol-4-yl)methyl](methyl)[1-(pyridin-2-yl)ethyl]amine
• Synonyms: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-pyridin-2-ylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.97745824
• LogD (pH = 7.4): 2.1803343
• Log P: 2.2729225
• Molar Refractivity: 89.0989 cm^3
• Polarizability: 30.173016 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.53
• LOG S: -0.08
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5