methyl[(3-methylpyridin-4-yl)methyl]{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase ID: 630676
• Molecular Formular: C15H22N4
• Molecular Mass: 258.36198
• Monoisotopic Mass: 258.18444672
• SMILES: n1(ncc(c1)CN(Cc1c(cncc1)C)C)C(C)C
• Canonical SMILES: CN(Cc1ccncc1C)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C15H22N4/c1-12(2)19-10-14(8-17-19)9-18(4)11-15-5-6-16-7-13(15)3/h5-8,10,12H,9,11H2,1-4H3
• InChIKey: ZBVSGNASEDVVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3-methylpyridin-4-yl)methyl]{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC Traditional name: [(1-isopropylpyrazol-4-yl)methyl](methyl)[(3-methylpyridin-4-yl)methyl]amine
• Synonyms: 1-(1-isopropyl-1H-pyrazol-4-yl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.07481976
• LogD (pH = 7.4): 1.7419131
• Log P: 2.1361077
• Molar Refractivity: 90.1684 cm^3
• Polarizability: 30.09412 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: 1.64
• LOG S: -0.18
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5